[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

C31H46N8O8 — CID 122472539

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (PubChem CID 122472539) has the molecular formula C31H46N8O8 and a molecular weight of 658.76 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• PubChem CID: 122472539
• Molecular Formula: C31H46N8O8
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.34
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
• SMILES: CNCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C31H46N8O8/c1-20(2)27(37-24(40)8-6-17-39-25(41)13-14-26(39)42)29(44)36-23(7-5-15-34-30(32)45)28(43)35-22-11-9-21(10-12-22)19-47-31(46)38(4)18-16-33-3/h9-14,20,23,27,33H,5-8,15-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,40)(H3,32,34,45)/t23-,27-/m0/s1
• InChIKey: QYRZXVHXZPLETH-HOFKKMOUSA-N
• XLogP: 0.19
• TPSA: 221.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	0.19
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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate (CID 122472539) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is CNCCN(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

The InChIKey is QYRZXVHXZPLETH-HOFKKMOUSA-N. The full InChI is InChI=1S/C31H46N8O8/c1-20(2)27(37-24(40)8-6-17-39-25(41)13-14-26(39)42)29(44)36-23(7-5-15-34-30(32)45)28(43)35-22-11-9-21(10-12-22)19-47-31(46)38(4)18-16-33-3/h9-14,20,23,27,33H,5-8,15-19H2,1-4H3,(H,35,43)(H,36,44)(H,37,40)(H3,32,34,45)/t23-,27-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate has a molecular weight of 658.76 g/mol, XLogP of 0.19, 19 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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 122472539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).