5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide

C26H31N5O5S — CID 54066205

IUPAC5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H31N5O5S/c1-16-13-14-18(15-20(16)24(32)30-37(3,35)36)27-26(34)29-23-25(33)31(2)21-12-8-7-11-19(21)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H,30,32)(H2,27,29,34)/t23-/m0/s1
InChIKeyMDECGWWXPGMEQU-QHCPKHFHSA-N
MW525.63 g/mol
LogP3.18
Rot. Bonds5

About 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide

5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide (PubChem CID 54066205) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
PubChem CID54066205
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H31N5O5S/c1-16-13-14-18(15-20(16)24(32)30-37(3,35)36)27-26(34)29-23-25(33)31(2)21-12-8-7-11-19(21)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H,30,32)(H2,27,29,34)/t23-/m0/s1
InChIKeyMDECGWWXPGMEQU-QHCPKHFHSA-N
XLogP3.18
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide?
The IUPAC name of 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide (CID 54066205) is 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide?
The canonical SMILES for 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide is Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide?
The InChIKey is MDECGWWXPGMEQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-16-13-14-18(15-20(16)24(32)30-37(3,35)36)27-26(34)29-23-25(33)31(2)21-12-8-7-11-19(21)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H,30,32)(H2,27,29,34)/t23-/m0/s1.
What are the key properties of 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide?
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide has a molecular weight of 525.63 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide is sourced from PubChem (CID 54066205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).