3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid

C27H38N6O9S — CID 167525376

About 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid

3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid (PubChem CID 167525376) has the molecular formula C27H38N6O9S and a molecular weight of 622.70 g/mol. Its IUPAC name is 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid
• PubChem CID: 167525376
• Molecular Formula: C27H38N6O9S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.24
• IUPAC Name: 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cccc(S(=O)(=O)O)c1
• InChI: InChI=1S/C27H38N6O9S/c1-17(2)24(32-21(34)11-4-3-5-15-33-22(35)12-13-23(33)36)26(38)31-20(10-7-14-29-27(28)39)25(37)30-18-8-6-9-19(16-18)43(40,41)42/h6,8-9,12-13,16-17,20,24H,3-5,7,10-11,14-15H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H3,28,29,39)(H,40,41,42)/t20-,24-/m0/s1
• InChIKey: VDXDNJLWHUQAKX-RDPSFJRHSA-N
• XLogP: 0.43
• TPSA: 234.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid?

The IUPAC name of 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid (CID 167525376) is 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid.

What is the SMILES notation for 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid?

The canonical SMILES for 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1cccc(S(=O)(=O)O)c1.

What is the InChIKey of 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid?

The InChIKey is VDXDNJLWHUQAKX-RDPSFJRHSA-N. The full InChI is InChI=1S/C27H38N6O9S/c1-17(2)24(32-21(34)11-4-3-5-15-33-22(35)12-13-23(33)36)26(38)31-20(10-7-14-29-27(28)39)25(37)30-18-8-6-9-19(16-18)43(40,41)42/h6,8-9,12-13,16-17,20,24H,3-5,7,10-11,14-15H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H3,28,29,39)(H,40,41,42)/t20-,24-/m0/s1.

What are the key properties of 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid?

3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid has a molecular weight of 622.70 g/mol, XLogP of 0.43, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 167525376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).