N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide

C25H29N5O5S — CID 67909007

IUPACN-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
SMILESCCN1C(=O)[C@H](NC(=O)Nc2cccc(S(=O)(=O)NC(C)=O)c2)N=C(C2CCCC2)c2ccccc21
InChIInChI=1S/C25H29N5O5S/c1-3-30-21-14-7-6-13-20(21)22(17-9-4-5-10-17)27-23(24(30)32)28-25(33)26-18-11-8-12-19(15-18)36(34,35)29-16(2)31/h6-8,11-15,17,23H,3-5,9-10H2,1-2H3,(H,29,31)(H2,26,28,33)/t23-/m0/s1
InChIKeyMUMRWIWWQASCIG-QHCPKHFHSA-N
MW511.60 g/mol
LogP3.01
Rot. Bonds6

About N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide

N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide (PubChem CID 67909007) has the molecular formula C25H29N5O5S and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide.

Molecular Properties

Compound NameN-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
PubChem CID67909007
Molecular FormulaC25H29N5O5S
Molecular Weight511.60 g/mol
Exact Mass511.19
IUPAC NameN-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide
SMILESCCN1C(=O)[C@H](NC(=O)Nc2cccc(S(=O)(=O)NC(C)=O)c2)N=C(C2CCCC2)c2ccccc21
InChIInChI=1S/C25H29N5O5S/c1-3-30-21-14-7-6-13-20(21)22(17-9-4-5-10-17)27-23(24(30)32)28-25(33)26-18-11-8-12-19(15-18)36(34,35)29-16(2)31/h6-8,11-15,17,23H,3-5,9-10H2,1-2H3,(H,29,31)(H2,26,28,33)/t23-/m0/s1
InChIKeyMUMRWIWWQASCIG-QHCPKHFHSA-N
XLogP3.01
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15840125
1-(5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl)-3-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]urea
CID 10188438
5-[[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]-2-methyl-N-methylsulfonylbenzamide
CID 54066205
1-(3-methylphenyl)-3-(2-oxo-5-piperidin-2-yl-1-propyl-3H-1,4-benzodiazepin-3-yl)urea;hydrochloride
CID 22405354
1-[(3R)-5-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 15840122
1-(1-butyl-5-cyclohexyl-2-oxo-3H-1,4-benzodiazepin-3-yl)-3-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]urea
CID 45111379
(4-nitrophenyl) N-[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamate
CID 18656041
1-(1-ethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[3-(2H-tetrazol-5-yl)phenyl]urea
CID 57002552
1-[(3R)-5-[(2R)-5,5-dimethylazepan-2-yl]-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 10672231
1-(3-methylphenyl)-3-[2-oxo-1-propyl-5-(1,5,5-trimethylazepan-2-yl)-3H-1,4-benzodiazepin-3-yl]urea;hydrochloride
CID 67746391
1-[1-(3-cyclopentyl-3-oxopropyl)-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
CID 67837914
N-[3-[[1-(2-cyclopentyl-2-oxoethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]formamide
CID 54102917

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide?
The IUPAC name of N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide (CID 67909007) is N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide?
The canonical SMILES for N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide is CCN1C(=O)[C@H](NC(=O)Nc2cccc(S(=O)(=O)NC(C)=O)c2)N=C(C2CCCC2)c2ccccc21.
What is the InChIKey of N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide?
The InChIKey is MUMRWIWWQASCIG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O5S/c1-3-30-21-14-7-6-13-20(21)22(17-9-4-5-10-17)27-23(24(30)32)28-25(33)26-18-11-8-12-19(15-18)36(34,35)29-16(2)31/h6-8,11-15,17,23H,3-5,9-10H2,1-2H3,(H,29,31)(H2,26,28,33)/t23-/m0/s1.
What are the key properties of N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide?
N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide has a molecular weight of 511.60 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3R)-5-cyclopentyl-1-ethyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfonylacetamide is sourced from PubChem (CID 67909007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).