(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

C338H466ClN45O41 — CID 159195458

IUPAC(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCN(C)C2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCNC2=O)CC1.Cc1nnc(C)n1C1CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C46H60N6O5.C45H59N5O5.C44H57ClN6O5.C42H61N5O6.C41H59N7O4.C41H59N5O5.C40H57N5O5.C39H54N6O6/c1-32(2)26-40(49-44(55)37(27-33-14-6-3-7-15-33)30-42(53)39(48)28-34-16-8-4-9-17-34)43(54)29-36(20-12-13-23-47)45(56)51-24-21-38(22-25-51)52-31-41(50-46(52)57)35-18-10-5-11-19-35;1-31(2)25-39(48-44(54)36(26-32-13-5-3-6-14-32)29-41(51)38(47)27-33-15-7-4-8-16-33)42(52)28-35(18-11-12-22-46)45(55)49-23-20-37(21-24-49)50-40-19-10-9-17-34(40)30-43(50)53;1-29(2)23-38(48-42(54)33(24-30-11-5-3-6-12-30)27-40(52)36(47)25-31-13-7-4-8-14-31)41(53)26-32(15-9-10-20-46)43(55)50-21-18-35(19-22-50)51-39-17-16-34(45)28-37(39)49-44(51)56;1-30(2)25-37(45-40(50)35(26-31-11-5-3-6-12-31)29-38(48)36(44)27-32-13-7-4-8-14-32)39(49)28-34(15-9-10-18-43)42(52)46-19-16-33(17-20-46)41(51)47-21-23-53-24-22-47;1-28(2)23-37(44-40(51)34(24-31-13-7-5-8-14-31)27-38(49)36(43)25-32-15-9-6-10-16-32)39(50)26-33(17-11-12-20-42)41(52)47-21-18-35(19-22-47)48-29(3)45-46-30(48)4;1-29(2)24-35(37(48)27-32(16-10-11-20-42)39(50)46-22-18-41(19-23-46)17-21-45(3)40(41)51)44-38(49)33(25-30-12-6-4-7-13-30)28-36(47)34(43)26-31-14-8-5-9-15-31;1-28(2)23-34(36(47)26-31(15-9-10-19-41)38(49)45-21-17-40(18-22-45)16-20-43-39(40)50)44-37(48)32(24-29-11-5-3-6-12-29)27-35(46)33(42)25-30-13-7-4-8-14-30;1-26(2)21-32(34(47)24-29(15-9-10-18-40)36(49)45-19-16-39(17-20-45)37(50)43-38(51)44-39)42-35(48)30(22-27-11-5-3-6-12-27)25-33(46)31(41)23-28-13-7-4-8-14-28/h3-11,14-19,31-32,36-40H,12-13,20-30,47-48H2,1-2H3,(H,49,55)(H,50,57);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);3-8,11-14,16-17,28-29,32-33,35-36,38H,9-10,15,18-27,46-47H2,1-2H3,(H,48,54)(H,49,56);3-8,11-14,30,33-37H,9-10,15-29,43-44H2,1-2H3,(H,45,50);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,49);3-8,11-14,28,31-34H,9-10,15-27,41-42H2,1-2H3,(H,43,50)(H,44,48);3-8,11-14,26,29-32H,9-10,15-25,40-41H2,1-2H3,(H,42,48)(H2,43,44,50,51)/t36-,37-,39+,40+;35-,36-,38+,39+;32-,33-,36+,38+;34-,35?,36+,37+;33-,34-,36+,37+;32-,33-,34+,35+;31-,32-,33+,34+;29-,30?,31+,32+/m00000000/s1
InChIKeyMIPYQBJMHNBXPI-NSJSMSAFSA-N
MW5851.17 g/mol
LogP35.61
Rot. Bonds158

About (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (PubChem CID 159195458) has the molecular formula C338H466ClN45O41 and a molecular weight of 5851.17 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
PubChem CID159195458
Molecular FormulaC338H466ClN45O41
Molecular Weight5851.17 g/mol
Exact Mass5846.55
IUPAC Name(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
SMILESCC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCN(C)C2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCNC2=O)CC1.Cc1nnc(C)n1C1CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C46H60N6O5.C45H59N5O5.C44H57ClN6O5.C42H61N5O6.C41H59N7O4.C41H59N5O5.C40H57N5O5.C39H54N6O6/c1-32(2)26-40(49-44(55)37(27-33-14-6-3-7-15-33)30-42(53)39(48)28-34-16-8-4-9-17-34)43(54)29-36(20-12-13-23-47)45(56)51-24-21-38(22-25-51)52-31-41(50-46(52)57)35-18-10-5-11-19-35;1-31(2)25-39(48-44(54)36(26-32-13-5-3-6-14-32)29-41(51)38(47)27-33-15-7-4-8-16-33)42(52)28-35(18-11-12-22-46)45(55)49-23-20-37(21-24-49)50-40-19-10-9-17-34(40)30-43(50)53;1-29(2)23-38(48-42(54)33(24-30-11-5-3-6-12-30)27-40(52)36(47)25-31-13-7-4-8-14-31)41(53)26-32(15-9-10-20-46)43(55)50-21-18-35(19-22-50)51-39-17-16-34(45)28-37(39)49-44(51)56;1-30(2)25-37(45-40(50)35(26-31-11-5-3-6-12-31)29-38(48)36(44)27-32-13-7-4-8-14-32)39(49)28-34(15-9-10-18-43)42(52)46-19-16-33(17-20-46)41(51)47-21-23-53-24-22-47;1-28(2)23-37(44-40(51)34(24-31-13-7-5-8-14-31)27-38(49)36(43)25-32-15-9-6-10-16-32)39(50)26-33(17-11-12-20-42)41(52)47-21-18-35(19-22-47)48-29(3)45-46-30(48)4;1-29(2)24-35(37(48)27-32(16-10-11-20-42)39(50)46-22-18-41(19-23-46)17-21-45(3)40(41)51)44-38(49)33(25-30-12-6-4-7-13-30)28-36(47)34(43)26-31-14-8-5-9-15-31;1-28(2)23-34(36(47)26-31(15-9-10-19-41)38(49)45-21-17-40(18-22-45)16-20-43-39(40)50)44-37(48)32(24-29-11-5-3-6-12-29)27-35(46)33(42)25-30-13-7-4-8-14-30;1-26(2)21-32(34(47)24-29(15-9-10-18-40)36(49)45-19-16-39(17-20-45)37(50)43-38(51)44-39)42-35(48)30(22-27-11-5-3-6-12-27)25-33(46)31(41)23-28-13-7-4-8-14-28/h3-11,14-19,31-32,36-40H,12-13,20-30,47-48H2,1-2H3,(H,49,55)(H,50,57);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);3-8,11-14,16-17,28-29,32-33,35-36,38H,9-10,15,18-27,46-47H2,1-2H3,(H,48,54)(H,49,56);3-8,11-14,30,33-37H,9-10,15-29,43-44H2,1-2H3,(H,45,50);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,49);3-8,11-14,28,31-34H,9-10,15-27,41-42H2,1-2H3,(H,43,50)(H,44,48);3-8,11-14,26,29-32H,9-10,15-25,40-41H2,1-2H3,(H,42,48)(H2,43,44,50,51)/t36-,37-,39+,40+;35-,36-,38+,39+;32-,33-,36+,38+;34-,35?,36+,37+;33-,34-,36+,37+;32-,33-,34+,35+;31-,32-,33+,34+;29-,30?,31+,32+/m00000000/s1
InChIKeyMIPYQBJMHNBXPI-NSJSMSAFSA-N
XLogP35.61
TPSA1348.47 Ų
H-Bond Donors29
H-Bond Acceptors62
Rotatable Bonds158
Heavy Atoms425
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005851.17
LogP ≤ 535.61
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1062

Analyze (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide with MolForge

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Launch Full Analysis

Related Compounds

4-amino-1-methylpiperidine-4-carboxylic acid;6-chloro-3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;2,8-dimethyl-2,8-diazaspiro[4.5]decan-1-one;8-methyl-2,8-diazaspiro[4.5]decan-1-one;1-methyl-1,4-diazepane;4-methyl-1,4-diazepane-1-carboximidamide;N-methyl-1-(5-methylpyrazin-2-yl)methanamine;8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one;3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;1-(1-methylpiperidin-4-yl)-3H-indol-2-one;(1-methylpiperidin-4-yl)-morpholin-4-ylmethanone;3-(1-methylpiperidin-4-yl)-5-phenyl-1H-imidazol-2-one;(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid;8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 157246324
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265311
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-7-methyl-4-oxooctanamide;(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-N-[(5-methylpyrazin-2-yl)methyl]-4-oxooctanamide
CID 157127515
(2R)-N-[(2R)-6-amino-1-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-1-oxohexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanamide
CID 163949406
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[2-(cyclopropanecarbonyl)-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158255147
4-amino-1-methylpiperidine-4-carboxylic acid;2-(4-butylpiperazin-1-yl)acetamide;6-chloro-3-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-one;2,8-dimethyl-2,8-diazaspiro[4.5]decan-1-one;4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-methylpiperidine;2-[4-(methylamino)piperidin-1-yl]acetamide;(2S)-4-(methylamino)pyrrolidine-2-carboxylic acid;8-methyl-2,8-diazaspiro[4.5]decan-1-one;4-methylpiperazine-2-carboxylic acid;4-(1-methylpiperidin-4-yl)butanoic acid;1-(1-methylpiperidin-4-yl)-3H-indol-2-one
CID 161149288
(2R)-N-[(2R)-6-amino-1-oxo-1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]hexan-2-yl]-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 59751675
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(cyclopropylcarbamoylamino)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 158188350
7-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-N-methyl-2,7-diazaspiro[4.4]nonane-2-carboxamide
CID 158408412
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyridin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265278
(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
CID 58265273
(2S,5R)-N-[(2R)-1-[[(2R)-1-(7-acetyl-2,7-diazaspiro[4.4]nonan-2-yl)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-amino-2-benzyl-4-oxo-6-phenylhexanamide
CID 161191573

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The IUPAC name of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide (CID 159195458) is (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide.
What is the SMILES notation for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The canonical SMILES for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(C(=O)N2CCOCC2)CC1.CC(C)C[C@@H](NC(=O)C(CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CC1)NC(=O)NC2=O.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(N2C(=O)Cc3ccccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCN(C)C2=O)CC1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)N1CCC2(CCNC2=O)CC1.Cc1nnc(C)n1C1CCN(C(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
The InChIKey is MIPYQBJMHNBXPI-NSJSMSAFSA-N. The full InChI is InChI=1S/C46H60N6O5.C45H59N5O5.C44H57ClN6O5.C42H61N5O6.C41H59N7O4.C41H59N5O5.C40H57N5O5.C39H54N6O6/c1-32(2)26-40(49-44(55)37(27-33-14-6-3-7-15-33)30-42(53)39(48)28-34-16-8-4-9-17-34)43(54)29-36(20-12-13-23-47)45(56)51-24-21-38(22-25-51)52-31-41(50-46(52)57)35-18-10-5-11-19-35;1-31(2)25-39(48-44(54)36(26-32-13-5-3-6-14-32)29-41(51)38(47)27-33-15-7-4-8-16-33)42(52)28-35(18-11-12-22-46)45(55)49-23-20-37(21-24-49)50-40-19-10-9-17-34(40)30-43(50)53;1-29(2)23-38(48-42(54)33(24-30-11-5-3-6-12-30)27-40(52)36(47)25-31-13-7-4-8-14-31)41(53)26-32(15-9-10-20-46)43(55)50-21-18-35(19-22-50)51-39-17-16-34(45)28-37(39)49-44(51)56;1-30(2)25-37(45-40(50)35(26-31-11-5-3-6-12-31)29-38(48)36(44)27-32-13-7-4-8-14-32)39(49)28-34(15-9-10-18-43)42(52)46-19-16-33(17-20-46)41(51)47-21-23-53-24-22-47;1-28(2)23-37(44-40(51)34(24-31-13-7-5-8-14-31)27-38(49)36(43)25-32-15-9-6-10-16-32)39(50)26-33(17-11-12-20-42)41(52)47-21-18-35(19-22-47)48-29(3)45-46-30(48)4;1-29(2)24-35(37(48)27-32(16-10-11-20-42)39(50)46-22-18-41(19-23-46)17-21-45(3)40(41)51)44-38(49)33(25-30-12-6-4-7-13-30)28-36(47)34(43)26-31-14-8-5-9-15-31;1-28(2)23-34(36(47)26-31(15-9-10-19-41)38(49)45-21-17-40(18-22-45)16-20-43-39(40)50)44-37(48)32(24-29-11-5-3-6-12-29)27-35(46)33(42)25-30-13-7-4-8-14-30;1-26(2)21-32(34(47)24-29(15-9-10-18-40)36(49)45-19-16-39(17-20-45)37(50)43-38(51)44-39)42-35(48)30(22-27-11-5-3-6-12-27)25-33(46)31(41)23-28-13-7-4-8-14-28/h3-11,14-19,31-32,36-40H,12-13,20-30,47-48H2,1-2H3,(H,49,55)(H,50,57);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);3-8,11-14,16-17,28-29,32-33,35-36,38H,9-10,15,18-27,46-47H2,1-2H3,(H,48,54)(H,49,56);3-8,11-14,30,33-37H,9-10,15-29,43-44H2,1-2H3,(H,45,50);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);4-9,12-15,29,32-35H,10-11,16-28,42-43H2,1-3H3,(H,44,49);3-8,11-14,28,31-34H,9-10,15-27,41-42H2,1-2H3,(H,43,50)(H,44,48);3-8,11-14,26,29-32H,9-10,15-25,40-41H2,1-2H3,(H,42,48)(H2,43,44,50,51)/t36-,37-,39+,40+;35-,36-,38+,39+;32-,33-,36+,38+;34-,35?,36+,37+;33-,34-,36+,37+;32-,33-,34+,35+;31-,32-,33+,34+;29-,30?,31+,32+/m00000000/s1.
What are the key properties of (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide?
(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide has a molecular weight of 5851.17 g/mol, XLogP of 35.61, 158 rotatable bonds, 29 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-7-(2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carbonyl)-2-methyl-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-7-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-5-oxoundecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-3H-indol-1-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;(2S,5R)-5-amino-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-[4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carbonyl]undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 159195458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).