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

C40H46N8O5S — CID 171919013

About 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (PubChem CID 171919013) has the molecular formula C40H46N8O5S and a molecular weight of 750.93 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
• PubChem CID: 171919013
• Molecular Formula: C40H46N8O5S
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.33
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide
• SMILES: NCCC(=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/C40H46N8O5S/c41-17-14-35(49)45-32(22-27-24-54-34-13-7-5-11-29(27)34)36(50)47-33(21-26-23-44-30-12-6-4-10-28(26)30)37(51)46-31(20-25-8-2-1-3-9-25)38(52)48-40(39(42)53)15-18-43-19-16-40/h1-13,23-24,31-33,43-44H,14-22,41H2,(H2,42,53)(H,45,49)(H,46,51)(H,47,50)(H,48,52)/t31-,32+,33+/m0/s1
• InChIKey: LAZAFTNFRWFZNK-WIHCDAFUSA-N
• XLogP: 1.94
• TPSA: 213.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	1.94
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-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide (CID 171919013) is 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide is NCCC(=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-(3-aminopropanoylamino)-3-(1-benzothiophen-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]piperidine-4-carboxamide?

The InChIKey is LAZAFTNFRWFZNK-WIHCDAFUSA-N. The full InChI is InChI=1S/C40H46N8O5S/c41-17-14-35(49)45-32(22-27-24-54-34-13-7-5-11-29(27)34)36(50)47-33(21-26-23-44-30-12-6-4-10-28(26)30)37(51)46-31(20-25-8-2-1-3-9-25)38(52)48-40(39(42)53)15-18-43-19-16-40/h1-13,23-24,31-33,43-44H,14-22,41H2,(H2,42,53)(H,45,49)(H,46,51)(H,47,50)(H,48,52)/t31-,32+,33+/m0/s1.

What are the key properties of 4-[[(2S)-2-[[(2R)-2-[[(2R)-2-(3-aminopropanoylamino)-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-(3-aminopropanoylamino)-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 750.93 g/mol, XLogP of 1.94, 16 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-(3-aminopropanoylamino)-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 171919013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).