trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide

C38H52N6O7 — CID 172959110

About trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 172959110) has the molecular formula C38H52N6O7 and a molecular weight of 704.87 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 172959110
• Molecular Formula: C38H52N6O7
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.39
• IUPAC Name: trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide
• SMILES: CCC[C@H](CC(=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
• InChI: InChI=1S/C38H52N6O7/c1-8-9-24(32(46)36(48)42-25-10-11-25)14-31(45)30-15-26(51-41-17-23-12-21(2)33(50-7)22(3)13-23)19-44(30)37(49)34(38(4,5)6)43-35(47)28-16-27(28)29-18-39-20-40-29/h12-13,17-18,20,24-28,30,34H,8-11,14-16,19H2,1-7H3,(H,39,40)(H,42,48)(H,43,47)/b41-17+/t24-,26-,27-,28-,30+,34-/m1/s1
• InChIKey: YLITYWVICZWBDN-MEIVRRKESA-N
• XLogP: 3.91
• TPSA: 172.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide (CID 172959110) is trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide is CCC[C@H](CC(=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 trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is YLITYWVICZWBDN-MEIVRRKESA-N. The full InChI is InChI=1S/C38H52N6O7/c1-8-9-24(32(46)36(48)42-25-10-11-25)14-31(45)30-15-26(51-41-17-23-12-21(2)33(50-7)22(3)13-23)19-44(30)37(49)34(38(4,5)6)43-35(47)28-16-27(28)29-18-39-20-40-29/h12-13,17-18,20,24-28,30,34H,8-11,14-16,19H2,1-7H3,(H,39,40)(H,42,48)(H,43,47)/b41-17+/t24-,26-,27-,28-,30+,34-/m1/s1.

What are the key properties of trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide?

trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 704.87 g/mol, XLogP of 3.91, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(2S)-1-[(2S,4R)-2-[(3R)-3-[2-(cyclopropylamino)-2-oxoacetyl]hexanoyl]-4-[(E)-(4-methoxy-3,5-dimethylphenyl)methylideneamino]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(1H-imidazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).