[tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid

C38H51N5O7 — CID 91493107

About [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid

[tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid (PubChem CID 91493107) has the molecular formula C38H51N5O7 and a molecular weight of 689.85 g/mol. Its IUPAC name is [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid.

Molecular Properties

• Compound Name: [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid
• PubChem CID: 91493107
• Molecular Formula: C38H51N5O7
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.38
• IUPAC Name: [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid
• SMILES: COC(=O)CC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)N(NC(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C38H51N5O7/c1-37(2,3)29(24-33(45)50-7)34(46)40-28(21-26-16-18-27(19-17-26)30-15-11-12-20-39-30)23-32(44)31(22-25-13-9-8-10-14-25)41-35(47)43(38(4,5)6)42-36(48)49/h8-20,28-29,31-32,42,44H,21-24H2,1-7H3,(H,40,46)(H,41,47)(H,48,49)
• InChIKey: WFRUIJPJICMGCO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 170.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid?

The IUPAC name of [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid (CID 91493107) is [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid.

What is the SMILES notation for [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid?

The canonical SMILES for [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid is COC(=O)CC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)N(NC(=O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid?

The InChIKey is WFRUIJPJICMGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O7/c1-37(2,3)29(24-33(45)50-7)34(46)40-28(21-26-16-18-27(19-17-26)30-15-11-12-20-39-30)23-32(44)31(22-25-13-9-8-10-14-25)41-35(47)43(38(4,5)6)42-36(48)49/h8-20,28-29,31-32,42,44H,21-24H2,1-7H3,(H,40,46)(H,41,47)(H,48,49).

What are the key properties of [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid?

[tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid has a molecular weight of 689.85 g/mol, XLogP of 5.36, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[[3-hydroxy-5-[[2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]amino]carbamic acid is sourced from PubChem (CID 91493107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).