[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

C34H49N7O9 — CID 175618109

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (PubChem CID 175618109) has the molecular formula C34H49N7O9 and a molecular weight of 699.81 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 175618109
• Molecular Formula: C34H49N7O9
• Molecular Weight: 699.81 g/mol
• Exact Mass: 699.36
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C34H49N7O9/c1-20(2)17-26(38-28(43)14-16-41-29(44)12-13-30(41)45)32(47)40-27(18-21(3)4)33(48)39-25(7-6-15-36-34(35)49)31(46)37-24-10-8-23(9-11-24)19-50-22(5)42/h8-13,20-21,25-27H,6-7,14-19H2,1-5H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H3,35,36,49)/t25-,26+,27-/m0/s1
• InChIKey: BNAPJNDYRFLBMJ-VJGNERBWSA-N
• XLogP: 1.00
• TPSA: 235.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.81
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (CID 175618109) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)CCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is BNAPJNDYRFLBMJ-VJGNERBWSA-N. The full InChI is InChI=1S/C34H49N7O9/c1-20(2)17-26(38-28(43)14-16-41-29(44)12-13-30(41)45)32(47)40-27(18-21(3)4)33(48)39-25(7-6-15-36-34(35)49)31(46)37-24-10-8-23(9-11-24)19-50-22(5)42/h8-13,20-21,25-27H,6-7,14-19H2,1-5H3,(H,37,46)(H,38,43)(H,39,48)(H,40,47)(H3,35,36,49)/t25-,26+,27-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 699.81 g/mol, XLogP of 1.00, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 175618109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).