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Kahalalide F

PubChem CID: 9898671

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Compound Synonyms Kahalalide F, 149204-42-2, BQD6E2ZXEA, UNII-BQD6E2ZXEA, KAHALALIDE F [MI], pm-92102, L-VALINE, N-(5-METHYL-1-OXOHEXYL)-D-VALYL-L-THREONYL-L-VALYL-D-VALYL-D-PROLYL-L-ORNITHYL-D-ALLOISOLEUCYL-D-ALLOTHREONYL-D-ALLOISOLEUCYL-D-VALYL-L-PHENYLALANYL-(2Z)-2-AMINO-2-BUTENOYL-, (13->8)-LACTONE, Valine, N-(5-methyl-1-oxohexyl)valylthreonylvalylvalyl-D-prolyl-L-ornithyl-D-alloisoleucylthreonyl-D-alloisoleucylvalyl-L-phenylalanyl-(Z)-2,3-didehydro-2-aminobutanoyl-, rho-lactone, Kahalide F, SCHEMBL60285, CHEMBL513639, CHEBI:222952, DTXSID301031233, NSC668814, NSC-668814, Q27274814, 1-Oxa-4,10,13,16-pentaazacyclononadecane, cyclic peptide derivative, L-Valine, N-(5-methyl-1-oxohexyl)-D-valyl-L-threonyl-L-valyl-D-valyl-D-prolyl-L-ornithyl-D-alloisoleucyl-D-allothreonyl-D-alloisoleucyl-D-valyl-L-phenylalanyl-(2Z)-2-amino-2-butenoly-(13.fwdarw.8)-lactone
Topological Polar Surface Area 442.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 105.0
Isotope Atom Count 0.0
Molecular Complexity 2990.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 16.0
Iupac Name (2R)-N-[(2S)-5-amino-1-[[(2R,3S)-1-[[(3S,6Z,9S,12R,15R,18R,19R)-9-benzyl-15-[(2S)-butan-2-yl]-6-ethylidene-19-methyl-2,5,8,11,14,17-hexaoxo-3,12-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]-1-[(2R)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2R)-3-methyl-2-(5-methylhexanoylamino)butanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
Prediction Hob 0.0
Xlogp 7.4
Molecular Formula C75H124N14O16
Prediction Swissadme 0.0
Inchi Key RCGXNDQKCXNWLO-YUHQQKLOSA-N
Fcsp3 0.7066666666666667
Logs -0.907
Rotatable Bond Count 33.0
Logd 2.487
Compound Name Kahalalide F
Prediction Hob Swissadme 0.0
Exact Mass 1476.93
Formal Charge 0.0
Monoisotopic Mass 1476.93
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 1477.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 16.0
Total Bond Stereocenter Count 1.0
Esol -14.84005951428571
Inchi InChI=1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44-,45-,46+,47+,50-,51-,52+,54+,55+,56-,57+,58-,59+,60+,61-,62+/m0/s1
Smiles CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)O[C@@H]([C@H](C(=O)N1)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CCCN)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C(C)C)NC(=O)CCCC(C)C)C)C(C)C)CC3=CC=CC=C3)C(C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0