2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide

C28H35N3O3 — CID 68948595

IUPAC2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCCC(O)C(CC1CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H35N3O3/c1-3-4-17-24(32)22(18-19-11-10-12-19)27(33)30-26-28(34)31(2)23-16-9-8-15-21(23)25(29-26)20-13-6-5-7-14-20/h5-9,13-16,19,22,24,26,32H,3-4,10-12,17-18H2,1-2H3,(H,30,33)/t22?,24?,26-/m1/s1
InChIKeyKKNURLYDQXWDNE-HNHZEOAVSA-N
MW461.61 g/mol
LogP4.30
Rot. Bonds9

About 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide

2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide (PubChem CID 68948595) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
PubChem CID68948595
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide
SMILESCCCCC(O)C(CC1CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H35N3O3/c1-3-4-17-24(32)22(18-19-11-10-12-19)27(33)30-26-28(34)31(2)23-16-9-8-15-21(23)25(29-26)20-13-6-5-7-14-20/h5-9,13-16,19,22,24,26,32H,3-4,10-12,17-18H2,1-2H3,(H,30,33)/t22?,24?,26-/m1/s1
InChIKeyKKNURLYDQXWDNE-HNHZEOAVSA-N
XLogP4.30
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-2-(cyclopropylmethyl)-3-hydroxy-N-(1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl)heptanamide
CID 154430917
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-pyrrolidin-1-yl-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68947000
(2R,3S)-N-[(3R)-5-tert-butyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346736
2-(cyclopropylmethyl)-3-hydroxy-N-[(3S)-1-methyl-5-(4-methylpiperazin-1-yl)-2-oxo-3H-1,4-benzodiazepin-3-yl]heptanamide
CID 68950379
(2R,3S)-N-[(3S)-5-(azepan-1-yl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 69285302
2-(cyclopropylmethyl)-N-[(3S)-5-(2,2-dimethylpropyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68947715
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
2-(cyclopropylmethyl)-N-[(3S)-1,5-dibutyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-hydroxyheptanamide
CID 68943052
(2S,3R)-N'-[1-(3-benzoylphenyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-butyl-3-(cyclopentylmethyl)butanediamide
CID 69092268
(2R,3S)-N-[(3R)-5-tert-butyl-1-(3-hydroxypropyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-hydroxyheptanamide
CID 18346725
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide?
The IUPAC name of 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide (CID 68948595) is 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide.
What is the SMILES notation for 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide?
The canonical SMILES for 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide is CCCCC(O)C(CC1CCC1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide?
The InChIKey is KKNURLYDQXWDNE-HNHZEOAVSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-3-4-17-24(32)22(18-19-11-10-12-19)27(33)30-26-28(34)31(2)23-16-9-8-15-21(23)25(29-26)20-13-6-5-7-14-20/h5-9,13-16,19,22,24,26,32H,3-4,10-12,17-18H2,1-2H3,(H,30,33)/t22?,24?,26-/m1/s1.
What are the key properties of 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide?
2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide has a molecular weight of 461.61 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-3-hydroxy-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]heptanamide is sourced from PubChem (CID 68948595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).