(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide

C33H45N7O8S — CID 166667537

IUPAC(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide
SMILESC=C/C=C(/NC(=O)[C@H](CCC(=O)C(=O)NCS(=O)(=O)c1ccc(C)cc1)NC(=O)c1cncn1C)C(=O)N(C)CC(=O)NCC(CC)CC
InChIInChI=1S/C33H45N7O8S/c1-7-10-26(33(46)39(5)19-29(42)35-17-23(8-2)9-3)38-30(43)25(37-31(44)27-18-34-20-40(27)6)15-16-28(41)32(45)36-21-49(47,48)24-13-11-22(4)12-14-24/h7,10-14,18,20,23,25H,1,8-9,15-17,19,21H2,2-6H3,(H,35,42)(H,36,45)(H,37,44)(H,38,43)/b26-10+/t25-/m0/s1
InChIKeyRAVOWSWIDTYDBU-NNGVJWLTSA-N
MW699.83 g/mol
LogP0.92
Rot. Bonds19

About (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide

(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide (PubChem CID 166667537) has the molecular formula C33H45N7O8S and a molecular weight of 699.83 g/mol. Its IUPAC name is (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide
PubChem CID166667537
Molecular FormulaC33H45N7O8S
Molecular Weight699.83 g/mol
Exact Mass699.31
IUPAC Name(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide
SMILESC=C/C=C(/NC(=O)[C@H](CCC(=O)C(=O)NCS(=O)(=O)c1ccc(C)cc1)NC(=O)c1cncn1C)C(=O)N(C)CC(=O)NCC(CC)CC
InChIInChI=1S/C33H45N7O8S/c1-7-10-26(33(46)39(5)19-29(42)35-17-23(8-2)9-3)38-30(43)25(37-31(44)27-18-34-20-40(27)6)15-16-28(41)32(45)36-21-49(47,48)24-13-11-22(4)12-14-24/h7,10-14,18,20,23,25H,1,8-9,15-17,19,21H2,2-6H3,(H,35,42)(H,36,45)(H,37,44)(H,38,43)/b26-10+/t25-/m0/s1
InChIKeyRAVOWSWIDTYDBU-NNGVJWLTSA-N
XLogP0.92
TPSA205.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.83
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide?
The IUPAC name of (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide (CID 166667537) is (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide is C=C/C=C(/NC(=O)[C@H](CCC(=O)C(=O)NCS(=O)(=O)c1ccc(C)cc1)NC(=O)c1cncn1C)C(=O)N(C)CC(=O)NCC(CC)CC.
What is the InChIKey of (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide?
The InChIKey is RAVOWSWIDTYDBU-NNGVJWLTSA-N. The full InChI is InChI=1S/C33H45N7O8S/c1-7-10-26(33(46)39(5)19-29(42)35-17-23(8-2)9-3)38-30(43)25(37-31(44)27-18-34-20-40(27)6)15-16-28(41)32(45)36-21-49(47,48)24-13-11-22(4)12-14-24/h7,10-14,18,20,23,25H,1,8-9,15-17,19,21H2,2-6H3,(H,35,42)(H,36,45)(H,37,44)(H,38,43)/b26-10+/t25-/m0/s1.
What are the key properties of (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide?
(2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide has a molecular weight of 699.83 g/mol, XLogP of 0.92, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2E)-1-[[2-(2-ethylbutylamino)-2-oxoethyl]-methylamino]-1-oxopenta-2,4-dien-2-yl]-2-[(3-methylimidazole-4-carbonyl)amino]-N'-[(4-methylphenyl)sulfonylmethyl]-5-oxohexanediamide is sourced from PubChem (CID 166667537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).