(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid

C168H178N12O24S6 — CID 158220765

IUPAC(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
SMILESCC(C)CN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C30H32N2O4S.3C28H30N2O4S.2C27H28N2O4S/c33-28(25-16-10-15-24(19-25)23-13-6-2-7-14-23)32(26-17-8-3-9-18-26)30(36)31-27(29(34)35)21-37-20-22-11-4-1-5-12-22;1-20(2)17-30(26(31)24-15-9-14-23(16-24)22-12-7-4-8-13-22)28(34)29-25(27(32)33)19-35-18-21-10-5-3-6-11-21;1-3-20(2)30(26(31)24-16-10-15-23(17-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)19-35-18-21-11-6-4-7-12-21;1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21;1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20;1-2-16-29(25(30)23-15-9-14-22(17-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)19-34-18-20-10-5-3-6-11-20/h1-2,4-7,10-16,19,26-27H,3,8-9,17-18,20-21H2,(H,31,36)(H,34,35);3-16,20,25H,17-19H2,1-2H3,(H,29,34)(H,32,33);4-17,20,25H,3,18-19H2,1-2H3,(H,29,34)(H,32,33);4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33);3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32);3-15,17,24H,2,16,18-19H2,1H3,(H,28,33)(H,31,32)/t27-;25-;20?,25-;25-;2*24-/m000000/s1
InChIKeyGDFGWBKWCFMAFB-VZJGVRATSA-N
MW2941.73 g/mol
LogP33.76
Rot. Bonds59

About (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid

(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid (PubChem CID 158220765) has the molecular formula C168H178N12O24S6 and a molecular weight of 2941.73 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
PubChem CID158220765
Molecular FormulaC168H178N12O24S6
Molecular Weight2941.73 g/mol
Exact Mass2939.14
IUPAC Name(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid
SMILESCC(C)CN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1
InChIInChI=1S/C30H32N2O4S.3C28H30N2O4S.2C27H28N2O4S/c33-28(25-16-10-15-24(19-25)23-13-6-2-7-14-23)32(26-17-8-3-9-18-26)30(36)31-27(29(34)35)21-37-20-22-11-4-1-5-12-22;1-20(2)17-30(26(31)24-15-9-14-23(16-24)22-12-7-4-8-13-22)28(34)29-25(27(32)33)19-35-18-21-10-5-3-6-11-21;1-3-20(2)30(26(31)24-16-10-15-23(17-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)19-35-18-21-11-6-4-7-12-21;1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21;1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20;1-2-16-29(25(30)23-15-9-14-22(17-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)19-34-18-20-10-5-3-6-11-20/h1-2,4-7,10-16,19,26-27H,3,8-9,17-18,20-21H2,(H,31,36)(H,34,35);3-16,20,25H,17-19H2,1-2H3,(H,29,34)(H,32,33);4-17,20,25H,3,18-19H2,1-2H3,(H,29,34)(H,32,33);4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33);3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32);3-15,17,24H,2,16,18-19H2,1H3,(H,28,33)(H,31,32)/t27-;25-;20?,25-;25-;2*24-/m000000/s1
InChIKeyGDFGWBKWCFMAFB-VZJGVRATSA-N
XLogP33.76
TPSA520.26 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds59
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002941.73
LogP ≤ 533.76
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic 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 (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid (CID 158220765) is (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid is CC(C)CN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCC(C)N(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.CCCN(C(=O)N[C@@H](CSCc1ccccc1)C(=O)O)C(=O)c1cccc(-c2ccccc2)c1.O=C(O)[C@H](CSCc1ccccc1)NC(=O)N(C(=O)c1cccc(-c2ccccc2)c1)C1CCCCC1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid?
The InChIKey is GDFGWBKWCFMAFB-VZJGVRATSA-N. The full InChI is InChI=1S/C30H32N2O4S.3C28H30N2O4S.2C27H28N2O4S/c33-28(25-16-10-15-24(19-25)23-13-6-2-7-14-23)32(26-17-8-3-9-18-26)30(36)31-27(29(34)35)21-37-20-22-11-4-1-5-12-22;1-20(2)17-30(26(31)24-15-9-14-23(16-24)22-12-7-4-8-13-22)28(34)29-25(27(32)33)19-35-18-21-10-5-3-6-11-21;1-3-20(2)30(26(31)24-16-10-15-23(17-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)19-35-18-21-11-6-4-7-12-21;1-2-3-17-30(26(31)24-16-10-15-23(18-24)22-13-8-5-9-14-22)28(34)29-25(27(32)33)20-35-19-21-11-6-4-7-12-21;1-19(2)29(25(30)23-15-9-14-22(16-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)18-34-17-20-10-5-3-6-11-20;1-2-16-29(25(30)23-15-9-14-22(17-23)21-12-7-4-8-13-21)27(33)28-24(26(31)32)19-34-18-20-10-5-3-6-11-20/h1-2,4-7,10-16,19,26-27H,3,8-9,17-18,20-21H2,(H,31,36)(H,34,35);3-16,20,25H,17-19H2,1-2H3,(H,29,34)(H,32,33);4-17,20,25H,3,18-19H2,1-2H3,(H,29,34)(H,32,33);4-16,18,25H,2-3,17,19-20H2,1H3,(H,29,34)(H,32,33);3-16,19,24H,17-18H2,1-2H3,(H,28,33)(H,31,32);3-15,17,24H,2,16,18-19H2,1H3,(H,28,33)(H,31,32)/t27-;25-;20?,25-;25-;2*24-/m000000/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid has a molecular weight of 2941.73 g/mol, XLogP of 33.76, 59 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[[butan-2-yl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[butyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[cyclohexyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[2-methylpropyl-(3-phenylbenzoyl)carbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propan-2-ylcarbamoyl]amino]propanoic acid;(2R)-3-benzylsulfanyl-2-[[(3-phenylbenzoyl)-propylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 158220765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).