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(2S)-N-[(1S)-1-[[(1S)-1-(acetylcarbamoyl)-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-hydroxy-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide

PubChem CID: 49769220

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Compound Synonyms (2S)-N-[(1S)-1-[[(1S)-1-(acetylcarbamoyl)-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-hydroxy-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
Topological Polar Surface Area 879.0
Hydrogen Bond Donor Count 28.0
Heavy Atom Count 103.0
Isotope Atom Count 0.0
Molecular Complexity 2980.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-hydroxypentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
Prediction Hob 0.0
Xlogp -13.7
Molecular Formula C56H112N36O11
Prediction Swissadme 0.0
Inchi Key BQBYFXPRRYAIMP-IWLMWFOOSA-N
Fcsp3 0.6607142857142857
Logs -1.06
Rotatable Bond Count 53.0
Logd -5.335
Compound Name (2S)-N-[(1S)-1-[[(1S)-1-(acetylcarbamoyl)-4-guanidino-butyl]carbamoyl]-4-guanidino-butyl]-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-[[(2S)-5-guanidino-2-hydroxy-pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanamide
Prediction Hob Swissadme 0.0
Exact Mass 1464.93
Formal Charge 0.0
Monoisotopic Mass 1464.93
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 1465.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -1.5944686
Inchi InChI=1S/C56H112N36O11/c1-29(93)84-39(95)30(11-2-20-75-48(57)58)85-40(96)31(12-3-21-76-49(59)60)86-41(97)32(13-4-22-77-50(61)62)87-42(98)33(14-5-23-78-51(63)64)88-43(99)34(15-6-24-79-52(65)66)89-44(100)35(16-7-25-80-53(67)68)90-45(101)36(17-8-26-81-54(69)70)91-46(102)37(18-9-27-82-55(71)72)92-47(103)38(94)19-10-28-83-56(73)74/h30-38,94H,2-28H2,1H3,(H,85,96)(H,86,97)(H,87,98)(H,88,99)(H,89,100)(H,90,101)(H,91,102)(H,92,103)(H4,57,58,75)(H4,59,60,76)(H4,61,62,77)(H4,63,64,78)(H4,65,66,79)(H4,67,68,80)(H4,69,70,81)(H4,71,72,82)(H4,73,74,83)(H,84,93,95)/t30-,31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
Smiles CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)O
Nring 0.0
Defined Bond Stereocenter Count 0.0

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