1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

C29H32N6O4 — CID 118907141

About 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (PubChem CID 118907141) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
• PubChem CID: 118907141
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
• SMILES: CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)COC)C2=O)c1
• InChI: InChI=1S/C29H32N6O4/c1-29(2,18-39-4)24(36)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)37)34-28(38)32-20-11-9-10-19(16-20)30-3/h5-16,26,30H,17-18H2,1-4H3,(H2,32,34,38)/t26-/m0/s1
• InChIKey: DUJUEYJMTIWVMO-SANMLTNESA-N
• XLogP: 3.70
• TPSA: 125.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The IUPAC name of 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (CID 118907141) is 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

What is the SMILES notation for 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)COC)C2=O)c1.

What is the InChIKey of 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The InChIKey is DUJUEYJMTIWVMO-SANMLTNESA-N. The full InChI is InChI=1S/C29H32N6O4/c1-29(2,18-39-4)24(36)17-35-23-14-6-5-12-21(23)25(22-13-7-8-15-31-22)33-26(27(35)37)34-28(38)32-20-11-9-10-19(16-20)30-3/h5-16,26,30H,17-18H2,1-4H3,(H2,32,34,38)/t26-/m0/s1.

What are the key properties of 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea has a molecular weight of 528.61 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-(4-methoxy-3,3-dimethyl-2-oxobutyl)-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is sourced from PubChem (CID 118907141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).