[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate

C33H48N8O9 — CID 139538128

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate (PubChem CID 139538128) has the molecular formula C33H48N8O9 and a molecular weight of 700.79 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
• PubChem CID: 139538128
• Molecular Formula: C33H48N8O9
• Molecular Weight: 700.79 g/mol
• Exact Mass: 700.35
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
• SMILES: CCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C33H48N8O9/c1-4-35-26(43)19-37-33(49)50-20-22-11-13-23(14-12-22)38-30(46)24(9-8-17-36-32(34)48)39-31(47)29(21(2)3)40-25(42)10-6-5-7-18-41-27(44)15-16-28(41)45/h11-16,21,24,29H,4-10,17-20H2,1-3H3,(H,35,43)(H,37,49)(H,38,46)(H,39,47)(H,40,42)(H3,34,36,48)/t24-,29-/m0/s1
• InChIKey: ZVHJAYDWKJSYPJ-OUTSHDOLSA-N
• XLogP: 0.55
• TPSA: 247.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.79
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	7
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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate (CID 139538128) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate is CCNC(=O)CNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate?

The InChIKey is ZVHJAYDWKJSYPJ-OUTSHDOLSA-N. The full InChI is InChI=1S/C33H48N8O9/c1-4-35-26(43)19-37-33(49)50-20-22-11-13-23(14-12-22)38-30(46)24(9-8-17-36-32(34)48)39-31(47)29(21(2)3)40-25(42)10-6-5-7-18-41-27(44)15-16-28(41)45/h11-16,21,24,29H,4-10,17-20H2,1-3H3,(H,35,43)(H,37,49)(H,38,46)(H,39,47)(H,40,42)(H3,34,36,48)/t24-,29-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate has a molecular weight of 700.79 g/mol, XLogP of 0.55, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate is sourced from PubChem (CID 139538128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).