(2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C39H48N6O8 — CID 21158213

About (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 21158213) has the molecular formula C39H48N6O8 and a molecular weight of 728.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 21158213
• Molecular Formula: C39H48N6O8
• Molecular Weight: 728.85 g/mol
• Exact Mass: 728.35
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: NC(=O)C[C@H](NC(=O)CCCCCCCC(=O)NCc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C39H48N6O8/c40-33(46)24-31(38(51)45-32(39(52)53)23-27-15-8-5-9-16-27)43-35(48)20-11-3-1-2-10-19-34(47)42-25-28-17-12-18-29(21-28)37(50)44-30(36(41)49)22-26-13-6-4-7-14-26/h4-9,12-18,21,30-32H,1-3,10-11,19-20,22-25H2,(H2,40,46)(H2,41,49)(H,42,47)(H,43,48)(H,44,50)(H,45,51)(H,52,53)/t30-,31-,32-/m0/s1
• InChIKey: QVQAWJKULKOJNA-CPCREDONSA-N
• XLogP: 2.03
• TPSA: 239.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.85
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 21158213) is (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is NC(=O)C[C@H](NC(=O)CCCCCCCC(=O)NCc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is QVQAWJKULKOJNA-CPCREDONSA-N. The full InChI is InChI=1S/C39H48N6O8/c40-33(46)24-31(38(51)45-32(39(52)53)23-27-15-8-5-9-16-27)43-35(48)20-11-3-1-2-10-19-34(47)42-25-28-17-12-18-29(21-28)37(50)44-30(36(41)49)22-26-13-6-4-7-14-26/h4-9,12-18,21,30-32H,1-3,10-11,19-20,22-25H2,(H2,40,46)(H2,41,49)(H,42,47)(H,43,48)(H,44,50)(H,45,51)(H,52,53)/t30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 728.85 g/mol, XLogP of 2.03, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[9-[[3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]methylamino]-9-oxononanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 21158213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).