1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid

C43H48N4O7S — CID 90377762

About 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid

1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 90377762) has the molecular formula C43H48N4O7S and a molecular weight of 764.95 g/mol. Its IUPAC name is 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid
• PubChem CID: 90377762
• Molecular Formula: C43H48N4O7S
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.32
• IUPAC Name: 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid
• SMILES: CC(C)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C(=O)N1CCC(C(=O)O)CC1
• InChI: InChI=1S/C43H48N4O7S/c1-27(2)47(43(54)46-23-21-32(22-24-46)42(52)53)26-30-9-6-10-33(25-30)38(48)45-40-37(35-11-3-4-12-36(35)55-40)39(49)44-34-19-15-29(16-20-34)8-5-7-28-13-17-31(18-14-28)41(50)51/h6,9-10,13-20,25,27,32H,3-5,7-8,11-12,21-24,26H2,1-2H3,(H,44,49)(H,45,48)(H,50,51)(H,52,53)
• InChIKey: CEBXVHOZUUSJJF-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid (CID 90377762) is 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid is CC(C)N(Cc1cccc(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(CCCc4ccc(C(=O)O)cc4)cc2)CCCC3)c1)C(=O)N1CCC(C(=O)O)CC1.

What is the InChIKey of 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid?

The InChIKey is CEBXVHOZUUSJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O7S/c1-27(2)47(43(54)46-23-21-32(22-24-46)42(52)53)26-30-9-6-10-33(25-30)38(48)45-40-37(35-11-3-4-12-36(35)55-40)39(49)44-34-19-15-29(16-20-34)8-5-7-28-13-17-31(18-14-28)41(50)51/h6,9-10,13-20,25,27,32H,3-5,7-8,11-12,21-24,26H2,1-2H3,(H,44,49)(H,45,48)(H,50,51)(H,52,53).

What are the key properties of 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid?

1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 764.95 g/mol, XLogP of 8.13, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[[3-[[4-[3-(4-carboxyphenyl)propyl]phenyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]phenyl]methyl-propan-2-ylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90377762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).