(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

C209H282N30O22 — CID 157127515

IUPAC(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
SMILESCC(C)C[C@@H](NC(=O)C(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)N1CCC2(CC1)C(=O)NCN2c1ccccc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.Cc1cnc(CNC(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)cn1.Cc1nnc(C)n1C1CCN(C(=O)C(CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C45H60N6O5.C45H59N5O5.C41H59N7O4.C40H52N6O4.C38H52N6O4/c1-32(2)26-39(49-42(54)36(27-33-14-6-3-7-15-33)30-40(52)38(47)28-34-16-8-4-9-17-34)41(53)29-35(18-12-13-23-46)43(55)50-24-21-45(22-25-50)44(56)48-31-51(45)37-19-10-5-11-20-37;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;1-28(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;1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30;1-26(2)18-34(36(46)21-30(16-10-11-17-39)37(47)43-25-32-24-41-27(3)23-42-32)44-38(48)31(19-28-12-6-4-7-13-28)22-35(45)33(40)20-29-14-8-5-9-15-29/h3-11,14-17,19-20,32,35-36,38-39H,12-13,18,21-31,46-47H2,1-2H3,(H,48,56)(H,49,54);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50);4-9,12-15,23-24,26,30-31,33-34H,10-11,16-22,25,39-40H2,1-3H3,(H,43,47)(H,44,48)/t35-,36-,38+,39+;35-,36?,38+,39+;33?,34-,36+,37+;31-,32-,34+,35+;30-,31-,33+,34+/m00000/s1
InChIKeyAIRHHSHEKYHYIG-AAOBXFKYSA-N
MW3566.74 g/mol
LogP23.04
Rot. Bonds102

About (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

(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 (PubChem CID 157127515) has the molecular formula C209H282N30O22 and a molecular weight of 3566.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157127515
Molecular FormulaC209H282N30O22
Molecular Weight3566.74 g/mol
Exact Mass3564.19
IUPAC Name(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
SMILESCC(C)C[C@@H](NC(=O)C(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)N1CCC2(CC1)C(=O)NCN2c1ccccc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.Cc1cnc(CNC(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)cn1.Cc1nnc(C)n1C1CCN(C(=O)C(CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C45H60N6O5.C45H59N5O5.C41H59N7O4.C40H52N6O4.C38H52N6O4/c1-32(2)26-39(49-42(54)36(27-33-14-6-3-7-15-33)30-40(52)38(47)28-34-16-8-4-9-17-34)41(53)29-35(18-12-13-23-46)43(55)50-24-21-45(22-25-50)44(56)48-31-51(45)37-19-10-5-11-20-37;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;1-28(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;1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30;1-26(2)18-34(36(46)21-30(16-10-11-17-39)37(47)43-25-32-24-41-27(3)23-42-32)44-38(48)31(19-28-12-6-4-7-13-28)22-35(45)33(40)20-29-14-8-5-9-15-29/h3-11,14-17,19-20,32,35-36,38-39H,12-13,18,21-31,46-47H2,1-2H3,(H,48,56)(H,49,54);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50);4-9,12-15,23-24,26,30-31,33-34H,10-11,16-22,25,39-40H2,1-3H3,(H,43,47)(H,44,48)/t35-,36-,38+,39+;35-,36?,38+,39+;33?,34-,36+,37+;31-,32-,34+,35+;30-,31-,33+,34+/m00000/s1
InChIKeyAIRHHSHEKYHYIG-AAOBXFKYSA-N
XLogP23.04
TPSA821.97 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds102
Heavy Atoms261
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003566.74
LogP ≤ 523.04
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze (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 with MolForge

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Related Compounds

(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
CID 58265363
(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
(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
(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
(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-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-N-[(4R,7S)-11-amino-2-methyl-5-oxo-7-(4-pyrazin-2-ylpiperazine-1-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide
CID 58265269
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-6,6-dimethyl-4-oxoheptanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 58413662
1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-(4-aminobutyl)-7-methyl-4-oxooctanoyl]-4-[3-(2-ethoxyethoxy)propyl]piperidine-4-carboxylic acid
CID 161257303
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-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]-2-benzyl-4-oxo-6-phenylhexanamide;tert-butyl N-[(2R,5S)-5-benzyl-6-[[(7S)-2-methyl-11-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-(2-oxo-3,10-diazadispiro[4.1.57.15]tridecane-10-carbonyl)undecan-4-yl]amino]-3,6-dioxo-1-phenylhexan-2-yl]carbamate;3,10-diazadispiro[4.1.57.15]tridecan-2-one
CID 157067986
4-amino-1-[(2S,5R)-5-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-[4-(1,3-dihydroxypropan-2-ylamino)butyl]-7-methyl-4-oxooctanoyl]piperidine-4-carboxylic acid
CID 159765907

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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(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)N1CCC2(CC1)C(=O)NCN2c1ccccc1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCCN)C(=O)NCc1cn2ccccc2n1.Cc1cnc(CNC(=O)[C@@H](CCCCN)CC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)[C@H](N)Cc2ccccc2)Cc2ccccc2)cn1.Cc1nnc(C)n1C1CCN(C(=O)C(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-(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?
The InChIKey is AIRHHSHEKYHYIG-AAOBXFKYSA-N. The full InChI is InChI=1S/C45H60N6O5.C45H59N5O5.C41H59N7O4.C40H52N6O4.C38H52N6O4/c1-32(2)26-39(49-42(54)36(27-33-14-6-3-7-15-33)30-40(52)38(47)28-34-16-8-4-9-17-34)41(53)29-35(18-12-13-23-46)43(55)50-24-21-45(22-25-50)44(56)48-31-51(45)37-19-10-5-11-20-37;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;1-28(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;1-28(2)21-35(37(48)24-31(17-9-11-19-41)39(49)43-26-33-27-46-20-12-10-18-38(46)44-33)45-40(50)32(22-29-13-5-3-6-14-29)25-36(47)34(42)23-30-15-7-4-8-16-30;1-26(2)18-34(36(46)21-30(16-10-11-17-39)37(47)43-25-32-24-41-27(3)23-42-32)44-38(48)31(19-28-12-6-4-7-13-28)22-35(45)33(40)20-29-14-8-5-9-15-29/h3-11,14-17,19-20,32,35-36,38-39H,12-13,18,21-31,46-47H2,1-2H3,(H,48,56)(H,49,54);3-10,13-17,19,31,35-39H,11-12,18,20-30,46-47H2,1-2H3,(H,48,54);5-10,13-16,28,33-37H,11-12,17-27,42-43H2,1-4H3,(H,44,51);3-8,10,12-16,18,20,27-28,31-32,34-35H,9,11,17,19,21-26,41-42H2,1-2H3,(H,43,49)(H,45,50);4-9,12-15,23-24,26,30-31,33-34H,10-11,16-22,25,39-40H2,1-3H3,(H,43,47)(H,44,48)/t35-,36-,38+,39+;35-,36?,38+,39+;33?,34-,36+,37+;31-,32-,34+,35+;30-,31-,33+,34+/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3566.74 g/mol, XLogP of 23.04, 102 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157127515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).