(2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid

C33H47N7O12S2 — CID 166769133

About (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid

(2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 166769133) has the molecular formula C33H47N7O12S2 and a molecular weight of 797.91 g/mol. Its IUPAC name is (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 166769133
• Molecular Formula: C33H47N7O12S2
• Molecular Weight: 797.91 g/mol
• Exact Mass: 797.27
• IUPAC Name: (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
• SMILES: CSC(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C33H47N7O12S2/c1-20(2)28(39-30(45)24(19-54(49,50)51)37-25(41)9-5-4-6-17-40-26(42)14-15-27(40)43)31(46)38-23(8-7-16-35-32(34)47)29(44)36-22-12-10-21(11-13-22)18-52-33(48)53-3/h10-15,20,23-24,28H,4-9,16-19H2,1-3H3,(H,36,44)(H,37,41)(H,38,46)(H,39,45)(H3,34,35,47)(H,49,50,51)/t23-,24-,28-/m1/s1
• InChIKey: USWIQYHZVFDEEC-PRVBGKCFSA-N
• XLogP: 0.56
• TPSA: 289.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.91
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid (CID 166769133) is (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid is CSC(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid?

The InChIKey is USWIQYHZVFDEEC-PRVBGKCFSA-N. The full InChI is InChI=1S/C33H47N7O12S2/c1-20(2)28(39-30(45)24(19-54(49,50)51)37-25(41)9-5-4-6-17-40-26(42)14-15-27(40)43)31(46)38-23(8-7-16-35-32(34)47)29(44)36-22-12-10-21(11-13-22)18-52-33(48)53-3/h10-15,20,23-24,28H,4-9,16-19H2,1-3H3,(H,36,44)(H,37,41)(H,38,46)(H,39,45)(H3,34,35,47)(H,49,50,51)/t23-,24-,28-/m1/s1.

What are the key properties of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid?

(2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 797.91 g/mol, XLogP of 0.56, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-(methylsulfanylcarbonyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 166769133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).