4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

C35H39N7O4S2 — CID 53482146

About 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide

4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 53482146) has the molecular formula C35H39N7O4S2 and a molecular weight of 685.88 g/mol. Its IUPAC name is 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 53482146
• Molecular Formula: C35H39N7O4S2
• Molecular Weight: 685.88 g/mol
• Exact Mass: 685.25
• IUPAC Name: 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1(N)CCNCC1
• InChI: InChI=1S/C35H39N7O4S2/c36-31(43)27(18-23-6-5-15-47-23)40-32(44)28(16-21-19-39-26-9-3-1-7-24(21)26)41-33(45)29(42-34(46)35(37)11-13-38-14-12-35)17-22-20-48-30-10-4-2-8-25(22)30/h1-10,15,19-20,27-29,38-39H,11-14,16-18,37H2,(H2,36,43)(H,40,44)(H,41,45)(H,42,46)/t27-,28+,29+/m0/s1
• InChIKey: FRELVLJEXSWDOZ-ZGIBFIJWSA-N
• XLogP: 2.49
• TPSA: 184.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.88
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 53482146) is 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1(N)CCNCC1.

What is the InChIKey of 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is FRELVLJEXSWDOZ-ZGIBFIJWSA-N. The full InChI is InChI=1S/C35H39N7O4S2/c36-31(43)27(18-23-6-5-15-47-23)40-32(44)28(16-21-19-39-26-9-3-1-7-24(21)26)41-33(45)29(42-34(46)35(37)11-13-38-14-12-35)17-22-20-48-30-10-4-2-8-25(22)30/h1-10,15,19-20,27-29,38-39H,11-14,16-18,37H2,(H2,36,43)(H,40,44)(H,41,45)(H,42,46)/t27-,28+,29+/m0/s1.

What are the key properties of 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide?

4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 685.88 g/mol, XLogP of 2.49, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53482146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).