(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide

C37H51N7O7 — CID 88939795

IUPAC(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](O/N=C/c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1c1cnc[nH]1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H51N7O7/c1-8-9-27(30(45)35(48)41-23-10-11-23)42-34(47)29-14-24(51-40-16-22-12-20(2)31(50-7)21(3)13-22)18-44(29)36(49)32(37(4,5)6)43-33(46)26-15-25(26)28-17-38-19-39-28/h12-13,16-17,19,23-27,29,32H,8-11,14-15,18H2,1-7H3,(H,38,39)(H,41,48)(H,42,47)(H,43,46)/b40-16+/t24-,25-,26-,27+,29+,32-/m1/s1
InChIKeyHFZHYZXDPMPRQK-FYUASGRQSA-N
MW705.86 g/mol
LogP2.82
Rot. Bonds15

About (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (PubChem CID 88939795) has the molecular formula C37H51N7O7 and a molecular weight of 705.86 g/mol. Its IUPAC name is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
PubChem CID88939795
Molecular FormulaC37H51N7O7
Molecular Weight705.86 g/mol
Exact Mass705.38
IUPAC Name(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](O/N=C/c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1c1cnc[nH]1)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H51N7O7/c1-8-9-27(30(45)35(48)41-23-10-11-23)42-34(47)29-14-24(51-40-16-22-12-20(2)31(50-7)21(3)13-22)18-44(29)36(49)32(37(4,5)6)43-33(46)26-15-25(26)28-17-38-19-39-28/h12-13,16-17,19,23-27,29,32H,8-11,14-15,18H2,1-7H3,(H,38,39)(H,41,48)(H,42,47)(H,43,46)/b40-16+/t24-,25-,26-,27+,29+,32-/m1/s1
InChIKeyHFZHYZXDPMPRQK-FYUASGRQSA-N
XLogP2.82
TPSA184.18 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.86
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_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-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-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-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide (CID 88939795) is (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](O/N=C/c2cc(C)c(OC)c(C)c2)CN1C(=O)[C@@H](NC(=O)[C@@H]1C[C@H]1c1cnc[nH]1)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-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
The InChIKey is HFZHYZXDPMPRQK-FYUASGRQSA-N. The full InChI is InChI=1S/C37H51N7O7/c1-8-9-27(30(45)35(48)41-23-10-11-23)42-34(47)29-14-24(51-40-16-22-12-20(2)31(50-7)21(3)13-22)18-44(29)36(49)32(37(4,5)6)43-33(46)26-15-25(26)28-17-38-19-39-28/h12-13,16-17,19,23-27,29,32H,8-11,14-15,18H2,1-7H3,(H,38,39)(H,41,48)(H,42,47)(H,43,46)/b40-16+/t24-,25-,26-,27+,29+,32-/m1/s1.
What are the key properties of (2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-[(2S)-2-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide has a molecular weight of 705.86 g/mol, XLogP of 2.82, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-[[(1R,2R)-2-(1H-imidazol-5-yl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 88939795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).