2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid

C30H37N5O4S — CID 146401273

About 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid

2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid (PubChem CID 146401273) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 g/mol. Its IUPAC name is 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid
• PubChem CID: 146401273
• Molecular Formula: C30H37N5O4S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.26
• IUPAC Name: 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid
• SMILES: CSc1ncc2c(n1)N(C)CCN(Cc1ccc(OC(CN(CC(C)(C)C)C(=O)O)c3ccccc3)cc1)C2=O
• InChI: InChI=1S/C30H37N5O4S/c1-30(2,3)20-35(29(37)38)19-25(22-9-7-6-8-10-22)39-23-13-11-21(12-14-23)18-34-16-15-33(4)26-24(27(34)36)17-31-28(32-26)40-5/h6-14,17,25H,15-16,18-20H2,1-5H3,(H,37,38)
• InChIKey: LIZCAIBMDBEWOB-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid?

The IUPAC name of 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid (CID 146401273) is 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid.

What is the SMILES notation for 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid?

The canonical SMILES for 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid is CSc1ncc2c(n1)N(C)CCN(Cc1ccc(OC(CN(CC(C)(C)C)C(=O)O)c3ccccc3)cc1)C2=O.

What is the InChIKey of 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid?

The InChIKey is LIZCAIBMDBEWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-30(2,3)20-35(29(37)38)19-25(22-9-7-6-8-10-22)39-23-13-11-21(12-14-23)18-34-16-15-33(4)26-24(27(34)36)17-31-28(32-26)40-5/h6-14,17,25H,15-16,18-20H2,1-5H3,(H,37,38).

What are the key properties of 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid?

2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid has a molecular weight of 563.72 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl-[2-[4-[(9-methyl-2-methylsulfanyl-5-oxo-7,8-dihydropyrimido[4,5-e][1,4]diazepin-6-yl)methyl]phenoxy]-2-phenylethyl]carbamic acid is sourced from PubChem (CID 146401273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).