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

C29H31N5O3 — CID 23844129

IUPAC1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
SMILESCNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)24(35)18-34-23-16-9-8-15-22(23)25(19-11-6-5-7-12-19)32-26(27(34)36)33-28(37)31-21-14-10-13-20(17-21)30-4/h5-17,26,30H,18H2,1-4H3,(H2,31,33,37)/t26-/m0/s1
InChIKeyMAXKXPNYSHCJHW-SANMLTNESA-N
MW497.60 g/mol
LogP4.68
Rot. Bonds6

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

1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (PubChem CID 23844129) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
PubChem CID23844129
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea
SMILESCNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
InChIInChI=1S/C29H31N5O3/c1-29(2,3)24(35)18-34-23-16-9-8-15-22(23)25(19-11-6-5-7-12-19)32-26(27(34)36)33-28(37)31-21-14-10-13-20(17-21)30-4/h5-17,26,30H,18H2,1-4H3,(H2,31,33,37)/t26-/m0/s1
InChIKeyMAXKXPNYSHCJHW-SANMLTNESA-N
XLogP4.68
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The IUPAC name of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea (CID 23844129) is 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The canonical SMILES for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.
What is the InChIKey of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
The InChIKey is MAXKXPNYSHCJHW-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N5O3/c1-29(2,3)24(35)18-34-23-16-9-8-15-22(23)25(19-11-6-5-7-12-19)32-26(27(34)36)33-28(37)31-21-14-10-13-20(17-21)30-4/h5-17,26,30H,18H2,1-4H3,(H2,31,33,37)/t26-/m0/s1.
What are the key properties of 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea?
1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea has a molecular weight of 497.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(methylamino)phenyl]urea is sourced from PubChem (CID 23844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).