(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid

C42H56N6O7 — CID 21158243

About (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 21158243) has the molecular formula C42H56N6O7 and a molecular weight of 756.95 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 21158243
• Molecular Formula: C42H56N6O7
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.42
• IUPAC Name: (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C42H56N6O7/c1-3-28(2)38(41(53)46-33(39(44)51)25-29-15-9-7-10-16-29)48-37(50)20-14-6-4-5-13-19-36(49)45-34(26-31-21-23-32(43)24-22-31)40(52)47-35(42(54)55)27-30-17-11-8-12-18-30/h7-12,15-18,21-24,28,33-35,38H,3-6,13-14,19-20,25-27,43H2,1-2H3,(H2,44,51)(H,45,49)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t28-,33+,34+,35+,38+/m1/s1
• InChIKey: DNDNVNCMXVGNGH-WNAQWKQTSA-N
• XLogP: 3.58
• TPSA: 222.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid (CID 21158243) is (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid is CC[C@@H](C)[C@H](NC(=O)CCCCCCCC(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is DNDNVNCMXVGNGH-WNAQWKQTSA-N. The full InChI is InChI=1S/C42H56N6O7/c1-3-28(2)38(41(53)46-33(39(44)51)25-29-15-9-7-10-16-29)48-37(50)20-14-6-4-5-13-19-36(49)45-34(26-31-21-23-32(43)24-22-31)40(52)47-35(42(54)55)27-30-17-11-8-12-18-30/h7-12,15-18,21-24,28,33-35,38H,3-6,13-14,19-20,25-27,43H2,1-2H3,(H2,44,51)(H,45,49)(H,46,53)(H,47,52)(H,48,50)(H,54,55)/t28-,33+,34+,35+,38+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 756.95 g/mol, XLogP of 3.58, 24 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[9-[[(2S,3R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-9-oxononanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21158243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).