N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

C40H48N8O5S3 — CID 25188096

About N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide

N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 25188096) has the molecular formula C40H48N8O5S3 and a molecular weight of 817.08 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 25188096
• Molecular Formula: C40H48N8O5S3
• Molecular Weight: 817.08 g/mol
• Exact Mass: 816.29
• IUPAC Name: N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)C1CCNCC1)C(N)=O
• InChI: InChI=1S/C40H48N8O5S3/c41-14-6-5-9-30(36(42)49)45-38(51)31(19-27-22-54-23-44-27)47-40(53)33(21-29-18-26-8-2-4-11-35(26)56-29)48-39(52)32(46-37(50)24-12-15-43-16-13-24)20-28-17-25-7-1-3-10-34(25)55-28/h1-4,7-8,10-11,17-18,22-24,30-33,43H,5-6,9,12-16,19-21,41H2,(H2,42,49)(H,45,51)(H,46,50)(H,47,53)(H,48,52)/t30-,31-,32+,33+/m0/s1
• InChIKey: DQJFZFRJXXFAFD-UYEZAFAQSA-N
• XLogP: 3.15
• TPSA: 210.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.08
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 25188096) is N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)C1CCNCC1)C(N)=O.

What is the InChIKey of N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

The InChIKey is DQJFZFRJXXFAFD-UYEZAFAQSA-N. The full InChI is InChI=1S/C40H48N8O5S3/c41-14-6-5-9-30(36(42)49)45-38(51)31(19-27-22-54-23-44-27)47-40(53)33(21-29-18-26-8-2-4-11-35(26)56-29)48-39(52)32(46-37(50)24-12-15-43-16-13-24)20-28-17-25-7-1-3-10-34(25)55-28/h1-4,7-8,10-11,17-18,22-24,30-33,43H,5-6,9,12-16,19-21,41H2,(H2,42,49)(H,45,51)(H,46,50)(H,47,53)(H,48,52)/t30-,31-,32+,33+/m0/s1.

What are the key properties of N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide?

N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 817.08 g/mol, XLogP of 3.15, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2R)-3-(1-benzothiophen-2-yl)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 25188096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).