(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C136H181N15O35 — CID 159654370

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CCCCCCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.CCCCCCc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1c(C)cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1C.COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C29H35N3O8.C29H35N3O7.C27H39N3O7.C27H39N3O6.C24H33N3O7/c1-18(2)26(29(38)32-13-7-10-22(32)28(37)30-21(16-33)15-25(34)35)31-27(36)20-11-12-23(39-3)24(14-20)40-17-19-8-5-4-6-9-19;1-19(2)27(29(38)32-14-8-12-23(32)28(37)30-22(17-33)16-26(35)36)31-25(34)15-21-11-6-7-13-24(21)39-18-20-9-4-3-5-10-20;1-4-5-6-7-15-37-21-12-10-19(11-13-21)25(34)29-24(18(2)3)27(36)30-14-8-9-22(30)26(35)28-20(17-31)16-23(32)33;1-4-5-6-7-9-19-11-13-20(14-12-19)25(34)29-24(18(2)3)27(36)30-15-8-10-22(30)26(35)28-21(17-31)16-23(32)33;1-13(2)20(26-22(31)16-9-14(3)21(34-5)15(4)10-16)24(33)27-8-6-7-18(27)23(32)25-17(12-28)11-19(29)30/h4-6,8-9,11-12,14,16,18,21-22,26H,7,10,13,15,17H2,1-3H3,(H,30,37)(H,31,36)(H,34,35);3-7,9-11,13,17,19,22-23,27H,8,12,14-16,18H2,1-2H3,(H,30,37)(H,31,34)(H,35,36);10-13,17-18,20,22,24H,4-9,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);11-14,17-18,21-22,24H,4-10,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);9-10,12-13,17-18,20H,6-8,11H2,1-5H3,(H,25,32)(H,26,31)(H,29,30)/t21-,22-,26-;22-,23-,27-;20-,22-,24-;21-,22-,24-;17-,18-,20-/m00000/s1
InChIKeyMRZIQPPHPWPHOK-KRVUFRPZSA-N
MW2586.01 g/mol
LogP10.75
Rot. Bonds65

About (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 159654370) has the molecular formula C136H181N15O35 and a molecular weight of 2586.01 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID159654370
Molecular FormulaC136H181N15O35
Molecular Weight2586.01 g/mol
Exact Mass2584.28
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CCCCCCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.CCCCCCc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1c(C)cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1C.COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1OCc1ccccc1
InChIInChI=1S/C29H35N3O8.C29H35N3O7.C27H39N3O7.C27H39N3O6.C24H33N3O7/c1-18(2)26(29(38)32-13-7-10-22(32)28(37)30-21(16-33)15-25(34)35)31-27(36)20-11-12-23(39-3)24(14-20)40-17-19-8-5-4-6-9-19;1-19(2)27(29(38)32-14-8-12-23(32)28(37)30-22(17-33)16-26(35)36)31-25(34)15-21-11-6-7-13-24(21)39-18-20-9-4-3-5-10-20;1-4-5-6-7-15-37-21-12-10-19(11-13-21)25(34)29-24(18(2)3)27(36)30-14-8-9-22(30)26(35)28-20(17-31)16-23(32)33;1-4-5-6-7-9-19-11-13-20(14-12-19)25(34)29-24(18(2)3)27(36)30-15-8-10-22(30)26(35)28-21(17-31)16-23(32)33;1-13(2)20(26-22(31)16-9-14(3)21(34-5)15(4)10-16)24(33)27-8-6-7-18(27)23(32)25-17(12-28)11-19(29)30/h4-6,8-9,11-12,14,16,18,21-22,26H,7,10,13,15,17H2,1-3H3,(H,30,37)(H,31,36)(H,34,35);3-7,9-11,13,17,19,22-23,27H,8,12,14-16,18H2,1-2H3,(H,30,37)(H,31,34)(H,35,36);10-13,17-18,20,22,24H,4-9,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);11-14,17-18,21-22,24H,4-10,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);9-10,12-13,17-18,20H,6-8,11H2,1-5H3,(H,25,32)(H,26,31)(H,29,30)/t21-,22-,26-;22-,23-,27-;20-,22-,24-;21-,22-,24-;17-,18-,20-/m00000/s1
InChIKeyMRZIQPPHPWPHOK-KRVUFRPZSA-N
XLogP10.75
TPSA710.55 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds65
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002586.01
LogP ≤ 510.75
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 159654370) is (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)Cc1ccccc1OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.CCCCCCOc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.CCCCCCc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1.COc1c(C)cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1C.COc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)C(C)C)cc1OCc1ccccc1.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is MRZIQPPHPWPHOK-KRVUFRPZSA-N. The full InChI is InChI=1S/C29H35N3O8.C29H35N3O7.C27H39N3O7.C27H39N3O6.C24H33N3O7/c1-18(2)26(29(38)32-13-7-10-22(32)28(37)30-21(16-33)15-25(34)35)31-27(36)20-11-12-23(39-3)24(14-20)40-17-19-8-5-4-6-9-19;1-19(2)27(29(38)32-14-8-12-23(32)28(37)30-22(17-33)16-26(35)36)31-25(34)15-21-11-6-7-13-24(21)39-18-20-9-4-3-5-10-20;1-4-5-6-7-15-37-21-12-10-19(11-13-21)25(34)29-24(18(2)3)27(36)30-14-8-9-22(30)26(35)28-20(17-31)16-23(32)33;1-4-5-6-7-9-19-11-13-20(14-12-19)25(34)29-24(18(2)3)27(36)30-15-8-10-22(30)26(35)28-21(17-31)16-23(32)33;1-13(2)20(26-22(31)16-9-14(3)21(34-5)15(4)10-16)24(33)27-8-6-7-18(27)23(32)25-17(12-28)11-19(29)30/h4-6,8-9,11-12,14,16,18,21-22,26H,7,10,13,15,17H2,1-3H3,(H,30,37)(H,31,36)(H,34,35);3-7,9-11,13,17,19,22-23,27H,8,12,14-16,18H2,1-2H3,(H,30,37)(H,31,34)(H,35,36);10-13,17-18,20,22,24H,4-9,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);11-14,17-18,21-22,24H,4-10,15-16H2,1-3H3,(H,28,35)(H,29,34)(H,32,33);9-10,12-13,17-18,20H,6-8,11H2,1-5H3,(H,25,32)(H,26,31)(H,29,30)/t21-,22-,26-;22-,23-,27-;20-,22-,24-;21-,22-,24-;17-,18-,20-/m00000/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 2586.01 g/mol, XLogP of 10.75, 65 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(4-hexoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-hexylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-methoxy-3-phenylmethoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 159654370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).