(2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid

C31H44N6O6 — CID 56951612

About (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid

(2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 56951612) has the molecular formula C31H44N6O6 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• PubChem CID: 56951612
• Molecular Formula: C31H44N6O6
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.33
• IUPAC Name: (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C31H44N6O6/c1-3-20(2)26(29(40)34-24(27(33)38)18-21-12-6-4-7-13-21)37-28(39)23(16-10-11-17-32)35-31(43)36-25(30(41)42)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19,32H2,1-2H3,(H2,33,38)(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t20-,23+,24-,25-,26-/m0/s1
• InChIKey: NFLQSVIBNHYLEC-SSKCBDBQSA-N
• XLogP: 1.22
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid (CID 56951612) is (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

The InChIKey is NFLQSVIBNHYLEC-SSKCBDBQSA-N. The full InChI is InChI=1S/C31H44N6O6/c1-3-20(2)26(29(40)34-24(27(33)38)18-21-12-6-4-7-13-21)37-28(39)23(16-10-11-17-32)35-31(43)36-25(30(41)42)19-22-14-8-5-9-15-22/h4-9,12-15,20,23-26H,3,10-11,16-19,32H2,1-2H3,(H2,33,38)(H,34,40)(H,37,39)(H,41,42)(H2,35,36,43)/t20-,23+,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid?

(2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 596.73 g/mol, XLogP of 1.22, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-6-amino-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 56951612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).