[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C28H39N7O9 — CID 162430896

About [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 162430896) has the molecular formula C28H39N7O9 and a molecular weight of 617.66 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 162430896
• Molecular Formula: C28H39N7O9
• Molecular Weight: 617.66 g/mol
• Exact Mass: 617.28
• IUPAC Name: [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCN2C(=O)C=CC2O)cc1
• InChI: InChI=1S/C28H39N7O9/c1-16(2)27(42)44-15-17-5-7-18(8-6-17)32-25(40)19(4-3-12-31-28(30)43)34-26(41)20(14-21(29)36)33-22(37)11-13-35-23(38)9-10-24(35)39/h5-10,16,19-20,23,38H,3-4,11-15H2,1-2H3,(H2,29,36)(H,32,40)(H,33,37)(H,34,41)(H3,30,31,43)/t19-,20-,23?/m0/s1
• InChIKey: GUMFHVPIFQTDDE-ZXTYOHMPSA-N
• XLogP: -1.28
• TPSA: 252.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	-1.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 162430896) is [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CCN2C(=O)C=CC2O)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is GUMFHVPIFQTDDE-ZXTYOHMPSA-N. The full InChI is InChI=1S/C28H39N7O9/c1-16(2)27(42)44-15-17-5-7-18(8-6-17)32-25(40)19(4-3-12-31-28(30)43)34-26(41)20(14-21(29)36)33-22(37)11-13-35-23(38)9-10-24(35)39/h5-10,16,19-20,23,38H,3-4,11-15H2,1-2H3,(H2,29,36)(H,32,40)(H,33,37)(H,34,41)(H3,30,31,43)/t19-,20-,23?/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 617.66 g/mol, XLogP of -1.28, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-4-amino-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]-4-oxobutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 162430896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).