(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(3R)-15-(diaminomethylideneamino)-3-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
PubChem CID: 163093729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 380.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(3R)-15-(diaminomethylideneamino)-3-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C42H78N10O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMKCJAJBTQGGST-QCWGQWHJSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -2.661 |
| Rotatable Bond Count | 34.0 |
| Logd | -0.137 |
| Compound Name | (2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(3R)-15-(diaminomethylideneamino)-3-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 914.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 914.58 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 915.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.404292799999995 |
| Inchi | InChI=1S/C42H78N10O12/c1-23(2)32(51-40(62)34(26(6)53)49-31(57)22-28(55)18-16-14-12-10-8-9-11-13-15-17-21-46-42(44)45)37(59)50-33(24(3)4)38(60)52-35(27(7)54)39(61)48-29(19-20-30(43)56)36(58)47-25(5)41(63)64/h23-29,32-35,53-55H,8-22H2,1-7H3,(H2,43,56)(H,47,58)(H,48,61)(H,49,57)(H,50,59)(H,51,62)(H,52,60)(H,63,64)(H4,44,45,46)/t25-,26+,27+,28+,29-,32-,33-,34-,35-/m0/s1 |
| Smiles | C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)O)NC(=O)C[C@@H](CCCCCCCCCCCCN=C(N)N)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pycnarrhena Ozantha (Plant) Rel Props:Source_db:cmaup_ingredients