(2R)-6-amino-2-[[(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]hexanamide

C43H54N8O5S — CID 171919044

About (2R)-6-amino-2-[[(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]hexanamide

(2R)-6-amino-2-[[(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]hexanamide (PubChem CID 171919044) has the molecular formula C43H54N8O5S and a molecular weight of 795.02 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(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]hexanamide.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(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]hexanamide
• PubChem CID: 171919044
• Molecular Formula: C43H54N8O5S
• Molecular Weight: 795.02 g/mol
• Exact Mass: 794.39
• IUPAC Name: (2R)-6-amino-2-[[(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]hexanamide
• 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)N[C@H](CCCCN)C(N)=O
• InChI: InChI=1S/C43H54N8O5S/c1-43(2,3)37(45)42(56)51-35(23-28-25-57-36-19-10-8-16-30(28)36)41(55)50-34(22-27-24-47-31-17-9-7-15-29(27)31)40(54)49-33(21-26-13-5-4-6-14-26)39(53)48-32(38(46)52)18-11-12-20-44/h4-10,13-17,19,24-25,32-35,37,47H,11-12,18,20-23,44-45H2,1-3H3,(H2,46,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t32-,33+,34-,35-,37+/m1/s1
• InChIKey: XHPCXZLNGCSTNK-OAXMJSNYSA-N
• XLogP: 3.34
• TPSA: 227.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.02
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(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]hexanamide?

The IUPAC name of (2R)-6-amino-2-[[(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]hexanamide (CID 171919044) is (2R)-6-amino-2-[[(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]hexanamide.

What is the SMILES notation for (2R)-6-amino-2-[[(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]hexanamide?

The canonical SMILES for (2R)-6-amino-2-[[(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]hexanamide 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)N[C@H](CCCCN)C(N)=O.

What is the InChIKey of (2R)-6-amino-2-[[(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]hexanamide?

The InChIKey is XHPCXZLNGCSTNK-OAXMJSNYSA-N. The full InChI is InChI=1S/C43H54N8O5S/c1-43(2,3)37(45)42(56)51-35(23-28-25-57-36-19-10-8-16-30(28)36)41(55)50-34(22-27-24-47-31-17-9-7-15-29(27)31)40(54)49-33(21-26-13-5-4-6-14-26)39(53)48-32(38(46)52)18-11-12-20-44/h4-10,13-17,19,24-25,32-35,37,47H,11-12,18,20-23,44-45H2,1-3H3,(H2,46,52)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t32-,33+,34-,35-,37+/m1/s1.

What are the key properties of (2R)-6-amino-2-[[(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]hexanamide?

(2R)-6-amino-2-[[(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]hexanamide has a molecular weight of 795.02 g/mol, XLogP of 3.34, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(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]hexanamide is sourced from PubChem (CID 171919044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).