(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide

C37H57N5O7 — CID 88939714

IUPAC(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@H](C/C(=N\O)c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H57N5O7/c1-11-12-26(30(44)34(46)38-25-13-14-25)39-33(45)28-18-23(17-27(41-48)24-15-21(2)31(49-10)22(3)16-24)20-42(28)35(47)32(37(7,8)9)40-29(43)19-36(4,5)6/h15-16,23,25-26,28,32,48H,11-14,17-20H2,1-10H3,(H,38,46)(H,39,45)(H,40,43)/b41-27+/t23-,26-,28-,32+/m0/s1
InChIKeyFQRGQYUJZZHOEI-YVOWQBPHSA-N
MW683.89 g/mol
LogP4.20
Rot. Bonds14

About (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 88939714) has the molecular formula C37H57N5O7 and a molecular weight of 683.89 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID88939714
Molecular FormulaC37H57N5O7
Molecular Weight683.89 g/mol
Exact Mass683.43
IUPAC Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@H](C/C(=N\O)c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H57N5O7/c1-11-12-26(30(44)34(46)38-25-13-14-25)39-33(45)28-18-23(17-27(41-48)24-15-21(2)31(49-10)22(3)16-24)20-42(28)35(47)32(37(7,8)9)40-29(43)19-36(4,5)6/h15-16,23,25-26,28,32,48H,11-14,17-20H2,1-10H3,(H,38,46)(H,39,45)(H,40,43)/b41-27+/t23-,26-,28-,32+/m0/s1
InChIKeyFQRGQYUJZZHOEI-YVOWQBPHSA-N
XLogP4.20
TPSA166.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.89
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide 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,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 88939714) is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@H](C/C(=N\O)c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is FQRGQYUJZZHOEI-YVOWQBPHSA-N. The full InChI is InChI=1S/C37H57N5O7/c1-11-12-26(30(44)34(46)38-25-13-14-25)39-33(45)28-18-23(17-27(41-48)24-15-21(2)31(49-10)22(3)16-24)20-42(28)35(47)32(37(7,8)9)40-29(43)19-36(4,5)6/h15-16,23,25-26,28,32,48H,11-14,17-20H2,1-10H3,(H,38,46)(H,39,45)(H,40,43)/b41-27+/t23-,26-,28-,32+/m0/s1.
What are the key properties of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 683.89 g/mol, XLogP of 4.20, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]-4-[(2E)-2-hydroxyimino-2-(4-methoxy-3,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 88939714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).