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

C43H53N9O5S — CID 53482969

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

4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (PubChem CID 53482969) has the molecular formula C43H53N9O5S and a molecular weight of 808.02 g/mol. Its IUPAC name is 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• PubChem CID: 53482969
• Molecular Formula: C43H53N9O5S
• Molecular Weight: 808.02 g/mol
• Exact Mass: 807.39
• IUPAC Name: 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1(N)CCNCC1)C(N)=O
• InChI: InChI=1S/C43H53N9O5S/c44-19-9-8-15-33(38(45)53)49-39(54)34(22-27-10-2-1-3-11-27)50-40(55)35(23-28-25-48-32-14-6-4-12-30(28)32)51-41(56)36(52-42(57)43(46)17-20-47-21-18-43)24-29-26-58-37-16-7-5-13-31(29)37/h1-7,10-14,16,25-26,33-36,47-48H,8-9,15,17-24,44,46H2,(H2,45,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t33-,34-,35+,36+/m0/s1
• InChIKey: CZUZNCWEWCLVOD-CLLHQPRTSA-N
• XLogP: 2.04
• TPSA: 239.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.02
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide (CID 53482969) is 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)C1(N)CCNCC1)C(N)=O.

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

The InChIKey is CZUZNCWEWCLVOD-CLLHQPRTSA-N. The full InChI is InChI=1S/C43H53N9O5S/c44-19-9-8-15-33(38(45)53)49-39(54)34(22-27-10-2-1-3-11-27)50-40(55)35(23-28-25-48-32-14-6-4-12-30(28)32)51-41(56)36(52-42(57)43(46)17-20-47-21-18-43)24-29-26-58-37-16-7-5-13-31(29)37/h1-7,10-14,16,25-26,33-36,47-48H,8-9,15,17-24,44,46H2,(H2,45,53)(H,49,54)(H,50,55)(H,51,56)(H,52,57)/t33-,34-,35+,36+/m0/s1.

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

4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide has a molecular weight of 808.02 g/mol, XLogP of 2.04, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2R)-3-(1-benzothiophen-3-yl)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53482969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).