tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

C25H37N3O4 — CID 21201756

IUPACtert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C2CCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C25H37N3O4/c1-24(2,3)21(29)16-28-20-14-10-9-13-19(20)27(17-11-7-8-12-17)15-18(22(28)30)26-23(31)32-25(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,26,31)
InChIKeyYDKIFUUMIGCKDW-UHFFFAOYSA-N
MW443.59 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate

tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (PubChem CID 21201756) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
PubChem CID21201756
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Nametert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(C2CCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C25H37N3O4/c1-24(2,3)21(29)16-28-20-14-10-9-13-19(20)27(17-11-7-8-12-17)15-18(22(28)30)26-23(31)32-25(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,26,31)
InChIKeyYDKIFUUMIGCKDW-UHFFFAOYSA-N
XLogP4.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-3-[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
CID 21201973
3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid;hydrate
CID 67016734
1-[(3R)-1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-3-(3-oxo-1-phenylpentan-2-yl)urea
CID 155147873
4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid
CID 85042945
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
tert-butyl N-[1-methyl-5-[2-(N-methylanilino)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201913
tert-butyl N-[(3S)-1-[2-(methylamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868948
tert-butyl N-[(3S)-1-[2-(methoxyamino)-2-oxoethyl]-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868947
tert-butyl N-[1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 122531386
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 2756038
tert-butyl N-[5-[2-(2-methylphenyl)-2-oxoethyl]-1-(2-methylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201717
tert-butyl N-(1-cyclohexyl-7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-3-yl)carbamate
CID 21201734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate (CID 21201756) is tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(C2CCCC2)c2ccccc2N(CC(=O)C(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
The InChIKey is YDKIFUUMIGCKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-24(2,3)21(29)16-28-20-14-10-9-13-19(20)27(17-11-7-8-12-17)15-18(22(28)30)26-23(31)32-25(4,5)6/h9-10,13-14,17-18H,7-8,11-12,15-16H2,1-6H3,(H,26,31).
What are the key properties of tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate?
tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyclopentyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 21201756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).