(2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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

C36H51N7O12S2 — CID 167499732

About (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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 167499732) has the molecular formula C36H51N7O12S2 and a molecular weight of 837.97 g/mol. Its IUPAC name is (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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: 167499732
• Molecular Formula: C36H51N7O12S2
• Molecular Weight: 837.97 g/mol
• Exact Mass: 837.30
• IUPAC Name: (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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: CC(C)[C@@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C2(C)CSC2)cc1
• InChI: InChI=1S/C36H51N7O12S2/c1-22(2)30(42-32(48)26(19-57(52,53)54)40-27(44)9-5-4-6-17-43-28(45)14-15-29(43)46)33(49)41-25(8-7-16-38-35(37)51)31(47)39-24-12-10-23(11-13-24)18-55-34(50)36(3)20-56-21-36/h10-15,22,25-26,30H,4-9,16-21H2,1-3H3,(H,39,47)(H,40,44)(H,41,49)(H,42,48)(H3,37,38,51)(H,52,53,54)/t25-,26-,30-/m1/s1
• InChIKey: BXVKPODMUMZKPH-VOKYQHOCSA-N
• XLogP: 0.35
• TPSA: 289.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.97
LogP ≤ 5	0.35
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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 167499732) is (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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 CC(C)[C@@H](NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C2(C)CSC2)cc1.

What is the InChIKey of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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 BXVKPODMUMZKPH-VOKYQHOCSA-N. The full InChI is InChI=1S/C36H51N7O12S2/c1-22(2)30(42-32(48)26(19-57(52,53)54)40-27(44)9-5-4-6-17-43-28(45)14-15-29(43)46)33(49)41-25(8-7-16-38-35(37)51)31(47)39-24-12-10-23(11-13-24)18-55-34(50)36(3)20-56-21-36/h10-15,22,25-26,30H,4-9,16-21H2,1-3H3,(H,39,47)(H,40,44)(H,41,49)(H,42,48)(H3,37,38,51)(H,52,53,54)/t25-,26-,30-/m1/s1.

What are the key properties of (2S)-3-[[(2R)-1-[[(2R)-5-(carbamoylamino)-1-[4-[(3-methylthietane-3-carbonyl)oxymethyl]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-[(3-methylthietane-3-carbonyl)oxymethyl]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 837.97 g/mol, XLogP of 0.35, 23 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-[(3-methylthietane-3-carbonyl)oxymethyl]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 167499732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).