N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide

C30H39N5O5 — CID 156873512

About N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide

N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide (PubChem CID 156873512) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide
• PubChem CID: 156873512
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide
• SMILES: COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(CCCCc3ccccc3)C3CC3)[nH]2)C(C)C)on1
• InChI: InChI=1S/C30H39N5O5/c1-19(2)27(25-16-26(39-3)33-40-25)30(38)35-18-22(36)15-24(35)28-31-17-23(32-28)29(37)34(21-12-13-21)14-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,16-17,19,21-22,24,27,36H,7-8,11-15,18H2,1-3H3,(H,31,32)/t22-,24+,27?/m1/s1
• InChIKey: BGWYMZHBMUDLOU-TUWWEXQZSA-N
• XLogP: 4.11
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide?

The IUPAC name of N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide (CID 156873512) is N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide.

What is the SMILES notation for N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide?

The canonical SMILES for N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide is COc1cc(C(C(=O)N2C[C@H](O)C[C@H]2c2ncc(C(=O)N(CCCCc3ccccc3)C3CC3)[nH]2)C(C)C)on1.

What is the InChIKey of N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide?

The InChIKey is BGWYMZHBMUDLOU-TUWWEXQZSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-19(2)27(25-16-26(39-3)33-40-25)30(38)35-18-22(36)15-24(35)28-31-17-23(32-28)29(37)34(21-12-13-21)14-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,16-17,19,21-22,24,27,36H,7-8,11-15,18H2,1-3H3,(H,31,32)/t22-,24+,27?/m1/s1.

What are the key properties of N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide?

N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide has a molecular weight of 549.67 g/mol, XLogP of 4.11, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-1,2-oxazol-5-yl)-3-methylbutanoyl]pyrrolidin-2-yl]-N-(4-phenylbutyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 156873512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).