N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide

C56H82N8O4 — CID 174328213

About N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide

N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide (PubChem CID 174328213) has the molecular formula C56H82N8O4 and a molecular weight of 931.32 g/mol. Its IUPAC name is N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide
• PubChem CID: 174328213
• Molecular Formula: C56H82N8O4
• Molecular Weight: 931.32 g/mol
• Exact Mass: 930.65
• IUPAC Name: N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide
• SMILES: CC(C)CCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CN)NC(C)(C)CC(C)CCCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CN)NC(C)C
• InChI: InChI=1S/C56H82N8O4/c1-39(2)18-14-16-32-59-53(66)49(35-43-26-30-47(31-27-43)45-22-12-9-13-23-45)63-55(68)51(38-58)64-56(6,7)36-41(5)19-15-17-33-60-52(65)48(62-54(67)50(37-57)61-40(3)4)34-42-24-28-46(29-25-42)44-20-10-8-11-21-44/h8-13,20-31,39-41,48-51,61,64H,14-19,32-38,57-58H2,1-7H3,(H,59,66)(H,60,65)(H,62,67)(H,63,68)/t41?,48?,49-,50-,51+/m0/s1
• InChIKey: KTJVRAMTSBPKCO-BNIBIQISSA-N
• XLogP: 7.05
• TPSA: 192.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.32
LogP ≤ 5	7.05
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 N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide?

The IUPAC name of N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide (CID 174328213) is N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide.

What is the SMILES notation for N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide?

The canonical SMILES for N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide is CC(C)CCCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](CN)NC(C)(C)CC(C)CCCCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CN)NC(C)C.

What is the InChIKey of N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide?

The InChIKey is KTJVRAMTSBPKCO-BNIBIQISSA-N. The full InChI is InChI=1S/C56H82N8O4/c1-39(2)18-14-16-32-59-53(66)49(35-43-26-30-47(31-27-43)45-22-12-9-13-23-45)63-55(68)51(38-58)64-56(6,7)36-41(5)19-15-17-33-60-52(65)48(62-54(67)50(37-57)61-40(3)4)34-42-24-28-46(29-25-42)44-20-10-8-11-21-44/h8-13,20-31,39-41,48-51,61,64H,14-19,32-38,57-58H2,1-7H3,(H,59,66)(H,60,65)(H,62,67)(H,63,68)/t41?,48?,49-,50-,51+/m0/s1.

What are the key properties of N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide?

N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide has a molecular weight of 931.32 g/mol, XLogP of 7.05, 30 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[[(2R)-3-amino-1-[[(2S)-1-(5-methylhexylamino)-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-5,7-dimethyloctyl]-2-[[(2S)-3-amino-2-(propan-2-ylamino)propanoyl]amino]-3-(4-phenylphenyl)propanamide is sourced from PubChem (CID 174328213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).