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

C31H46N6O11S — CID 174353287

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

(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid (PubChem CID 174353287) has the molecular formula C31H46N6O11S and a molecular weight of 710.81 g/mol. Its IUPAC name is (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid
• PubChem CID: 174353287
• Molecular Formula: C31H46N6O11S
• Molecular Weight: 710.81 g/mol
• Exact Mass: 710.29
• IUPAC Name: (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCN1C(=O)C=CC1O)S(=O)(=O)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C31H46N6O11S/c1-18(2)25(36-27(41)22(49(45,46)47)14-16-37-23(38)12-13-24(37)39)28(42)35-21(7-6-15-33-30(32)44)26(40)34-20-10-8-19(9-11-20)17-48-29(43)31(3,4)5/h8-13,18,21-23,25,38H,6-7,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H3,32,33,44)(H,45,46,47)/t21-,22-,23?,25-/m0/s1
• InChIKey: PDJOVNSFMWQVEW-VWLQTGOUSA-N
• XLogP: 0.15
• TPSA: 263.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.81
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid (CID 174353287) is (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid.

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

The canonical SMILES for (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid is CC(C)[C@H](NC(=O)[C@H](CCN1C(=O)C=CC1O)S(=O)(=O)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

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

The InChIKey is PDJOVNSFMWQVEW-VWLQTGOUSA-N. The full InChI is InChI=1S/C31H46N6O11S/c1-18(2)25(36-27(41)22(49(45,46)47)14-16-37-23(38)12-13-24(37)39)28(42)35-21(7-6-15-33-30(32)44)26(40)34-20-10-8-19(9-11-20)17-48-29(43)31(3,4)5/h8-13,18,21-23,25,38H,6-7,14-17H2,1-5H3,(H,34,40)(H,35,42)(H,36,41)(H3,32,33,44)(H,45,46,47)/t21-,22-,23?,25-/m0/s1.

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

(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid has a molecular weight of 710.81 g/mol, XLogP of 0.15, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 174353287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).