4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

C43H52N8O5S — CID 171919014

About 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide

4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (PubChem CID 171919014) has the molecular formula C43H52N8O5S and a molecular weight of 793.01 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
• PubChem CID: 171919014
• Molecular Formula: C43H52N8O5S
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.38
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
• SMILES: CC(C)(C)[C@@H](N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(N)=O)CCNCC1
• InChI: InChI=1S/C43H52N8O5S/c1-42(2,3)36(44)40(55)50-34(23-28-25-57-35-16-10-8-14-30(28)35)38(53)49-33(22-27-24-47-31-15-9-7-13-29(27)31)37(52)48-32(21-26-11-5-4-6-12-26)39(54)51-43(41(45)56)17-19-46-20-18-43/h4-16,24-25,32-34,36,46-47H,17-23,44H2,1-3H3,(H2,45,56)(H,48,52)(H,49,53)(H,50,55)(H,51,54)/t32-,33+,34+,36-/m0/s1
• InChIKey: ZHZWQDWFAZYJQF-WWIOJUBISA-N
• XLogP: 2.96
• TPSA: 213.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?

The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (CID 171919014) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide.

What is the SMILES notation for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?

The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is CC(C)(C)[C@@H](N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C(N)=O)CCNCC1.

What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?

The InChIKey is ZHZWQDWFAZYJQF-WWIOJUBISA-N. The full InChI is InChI=1S/C43H52N8O5S/c1-42(2,3)36(44)40(55)50-34(23-28-25-57-35-16-10-8-14-30(28)35)38(53)49-33(22-27-24-47-31-15-9-7-13-29(27)31)37(52)48-32(21-26-11-5-4-6-12-26)39(54)51-43(41(45)56)17-19-46-20-18-43/h4-16,24-25,32-34,36,46-47H,17-23,44H2,1-3H3,(H2,45,56)(H,48,52)(H,49,53)(H,50,55)(H,51,54)/t32-,33+,34+,36-/m0/s1.

What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?

4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide has a molecular weight of 793.01 g/mol, XLogP of 2.96, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is sourced from PubChem (CID 171919014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).