(2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid

C36H55N7O12S — CID 146555537

About (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid

(2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid (PubChem CID 146555537) has the molecular formula C36H55N7O12S and a molecular weight of 809.94 g/mol. Its IUPAC name is (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 146555537
• Molecular Formula: C36H55N7O12S
• Molecular Weight: 809.94 g/mol
• Exact Mass: 809.36
• IUPAC Name: (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)C(NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C36H55N7O12S/c1-22(2)30(42-32(48)26(21-56(52,53)54)40-27(44)11-7-6-8-19-43-28(45)16-17-29(43)46)33(49)41-25(10-9-18-38-35(37)51)31(47)39-24-14-12-23(13-15-24)20-55-34(50)36(3,4)5/h12-17,22,25-26,28,30,45H,6-11,18-21H2,1-5H3,(H,39,47)(H,40,44)(H,41,49)(H,42,48)(H3,37,38,51)(H,52,53,54)/t25-,26-,28?,30?/m0/s1
• InChIKey: XKXFFNFDXIMCGD-GRYUGCRGSA-N
• XLogP: 0.44
• TPSA: 292.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.94
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid (CID 146555537) is (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid.

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

The canonical SMILES for (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid is CC(C)C(NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

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

The InChIKey is XKXFFNFDXIMCGD-GRYUGCRGSA-N. The full InChI is InChI=1S/C36H55N7O12S/c1-22(2)30(42-32(48)26(21-56(52,53)54)40-27(44)11-7-6-8-19-43-28(45)16-17-29(43)46)33(49)41-25(10-9-18-38-35(37)51)31(47)39-24-14-12-23(13-15-24)20-55-34(50)36(3,4)5/h12-17,22,25-26,28,30,45H,6-11,18-21H2,1-5H3,(H,39,47)(H,40,44)(H,41,49)(H,42,48)(H3,37,38,51)(H,52,53,54)/t25-,26-,28?,30?/m0/s1.

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

(2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid has a molecular weight of 809.94 g/mol, XLogP of 0.44, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 146555537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).