1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

C29H30N6O4 — CID 126587340

About 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea

1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (PubChem CID 126587340) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
• PubChem CID: 126587340
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-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)C3(CO)CCC3)C2=O)c1
• InChI: InChI=1S/C29H30N6O4/c1-30-19-8-6-9-20(16-19)32-28(39)34-26-27(38)35(17-24(37)29(18-36)13-7-14-29)23-12-3-2-10-21(23)25(33-26)22-11-4-5-15-31-22/h2-6,8-12,15-16,26,30,36H,7,13-14,17-18H2,1H3,(H2,32,34,39)/t26-/m0/s1
• InChIKey: LMGUOCTXDDNMSE-SANMLTNESA-N
• XLogP: 3.19
• TPSA: 136.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (CID 126587340) is 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-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-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?

The canonical SMILES for 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-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)C3(CO)CCC3)C2=O)c1.

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

The InChIKey is LMGUOCTXDDNMSE-SANMLTNESA-N. The full InChI is InChI=1S/C29H30N6O4/c1-30-19-8-6-9-20(16-19)32-28(39)34-26-27(38)35(17-24(37)29(18-36)13-7-14-29)23-12-3-2-10-21(23)25(33-26)22-11-4-5-15-31-22/h2-6,8-12,15-16,26,30,36H,7,13-14,17-18H2,1H3,(H2,32,34,39)/t26-/m0/s1.

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

1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea has a molecular weight of 526.60 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[2-[1-(hydroxymethyl)cyclobutyl]-2-oxoethyl]-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is sourced from PubChem (CID 126587340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).