methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H54N6O7 — CID 144524924

About methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 144524924) has the molecular formula C38H54N6O7 and a molecular weight of 706.89 g/mol. Its IUPAC name is methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144524924
• Molecular Formula: C38H54N6O7
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.41
• IUPAC Name: methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)CC(C)(C)C)C(C)(C)C.COC(N)=O
• InChI: InChI=1S/C36H49N5O5.C2H5NO2/c1-35(2,3)22-31(43)40-41(23-26-16-18-27(19-17-26)28-15-11-12-20-37-28)24-30(42)29(21-25-13-9-8-10-14-25)38-33(44)32(36(4,5)6)39-34(45)46-7;1-5-2(3)4/h8-20,29-30,32,42H,21-24H2,1-7H3,(H,38,44)(H,39,45)(H,40,43);1H3,(H2,3,4)
• InChIKey: NCJQRNIWZAAJOV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 185.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 144524924) is methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)CC(C)(C)C)C(C)(C)C.COC(N)=O.

What is the InChIKey of methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NCJQRNIWZAAJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N5O5.C2H5NO2/c1-35(2,3)22-31(43)40-41(23-26-16-18-27(19-17-26)28-15-11-12-20-37-28)24-30(42)29(21-25-13-9-8-10-14-25)38-33(44)32(36(4,5)6)39-34(45)46-7;1-5-2(3)4/h8-20,29-30,32,42H,21-24H2,1-7H3,(H,38,44)(H,39,45)(H,40,43);1H3,(H2,3,4).

What are the key properties of methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 706.89 g/mol, XLogP of 4.59, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl carbamate;methyl N-[1-[[4-[(3,3-dimethylbutanoylamino)-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144524924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).