1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea

C29H32N4O3S — CID 57210409

IUPAC1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCCC(C)(C)C(=O)CN1C(=O)C(NC(=O)NCc2sccc2C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H32N4O3S/c1-5-29(3,4)24(34)18-33-22-14-10-9-13-21(22)25(20-11-7-6-8-12-20)31-26(27(33)35)32-28(36)30-17-23-19(2)15-16-37-23/h6-16,26H,5,17-18H2,1-4H3,(H2,30,32,36)
InChIKeyNMHSLHAMSCSSHI-UHFFFAOYSA-N
MW516.67 g/mol
LogP5.07
Rot. Bonds8

About 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea

1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 57210409) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID57210409
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCCC(C)(C)C(=O)CN1C(=O)C(NC(=O)NCc2sccc2C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C29H32N4O3S/c1-5-29(3,4)24(34)18-33-22-14-10-9-13-21(22)25(20-11-7-6-8-12-20)31-26(27(33)35)32-28(36)30-17-23-19(2)15-16-37-23/h6-16,26H,5,17-18H2,1-4H3,(H2,30,32,36)
InChIKeyNMHSLHAMSCSSHI-UHFFFAOYSA-N
XLogP5.07
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea (CID 57210409) is 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea is CCC(C)(C)C(=O)CN1C(=O)C(NC(=O)NCc2sccc2C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is NMHSLHAMSCSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-5-29(3,4)24(34)18-33-22-14-10-9-13-21(22)25(20-11-7-6-8-12-20)31-26(27(33)35)32-28(36)30-17-23-19(2)15-16-37-23/h6-16,26H,5,17-18H2,1-4H3,(H2,30,32,36).
What are the key properties of 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea?
1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 516.67 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethyl-2-oxopentyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 57210409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).