[1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C31H45N5O7 — CID 90869024

About [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 90869024) has the molecular formula C31H45N5O7 and a molecular weight of 599.73 g/mol. Its IUPAC name is [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 90869024
• Molecular Formula: C31H45N5O7
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.33
• IUPAC Name: [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
• SMILES: COC(=O)NC(C(=O)NCC(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H45N5O7/c1-30(2,3)24(36-29(42)43-7)26(38)33-18-22(37)17-21(34-27(39)25(31(4,5)6)35-28(40)41)16-19-11-13-20(14-12-19)23-10-8-9-15-32-23/h8-15,21-22,24-25,35,37H,16-18H2,1-7H3,(H,33,38)(H,34,39)(H,36,42)(H,40,41)
• InChIKey: RUZGJLFBRVYJKS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 178.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 90869024) is [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is COC(=O)NC(C(=O)NCC(O)CC(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is RUZGJLFBRVYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N5O7/c1-30(2,3)24(36-29(42)43-7)26(38)33-18-22(37)17-21(34-27(39)25(31(4,5)6)35-28(40)41)16-19-11-13-20(14-12-19)23-10-8-9-15-32-23/h8-15,21-22,24-25,35,37H,16-18H2,1-7H3,(H,33,38)(H,34,39)(H,36,42)(H,40,41).

What are the key properties of [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?

[1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 599.73 g/mol, XLogP of 3.10, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 90869024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).