benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate

C28H26N2O3 — CID 139670985

IUPACbenzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H26N2O3/c1-3-12-23(28(32)33-19-20-13-6-4-7-14-20)26-27(31)30(2)24-18-11-10-17-22(24)25(29-26)21-15-8-5-9-16-21/h3-11,13-18,23,26H,1,12,19H2,2H3/t23?,26-/m0/s1
InChIKeyLASQZWWXLRLHRG-NASUQTAISA-N
MW438.53 g/mol
LogP4.80
Rot. Bonds7

About benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate

benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate (PubChem CID 139670985) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
PubChem CID139670985
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Namebenzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate
SMILESC=CCC(C(=O)OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H26N2O3/c1-3-12-23(28(32)33-19-20-13-6-4-7-14-20)26-27(31)30(2)24-18-11-10-17-22(24)25(29-26)21-15-8-5-9-16-21/h3-11,13-18,23,26H,1,12,19H2,2H3/t23?,26-/m0/s1
InChIKeyLASQZWWXLRLHRG-NASUQTAISA-N
XLogP4.80
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
CID 22135301
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 57396194
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290
3,5-dimethylhexanoic acid;N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)formamide;prop-1-ene
CID 142097490
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101375787

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate?
The IUPAC name of benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate (CID 139670985) is benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate.
What is the SMILES notation for benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate?
The canonical SMILES for benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate is C=CCC(C(=O)OCc1ccccc1)[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate?
The InChIKey is LASQZWWXLRLHRG-NASUQTAISA-N. The full InChI is InChI=1S/C28H26N2O3/c1-3-12-23(28(32)33-19-20-13-6-4-7-14-20)26-27(31)30(2)24-18-11-10-17-22(24)25(29-26)21-15-8-5-9-16-21/h3-11,13-18,23,26H,1,12,19H2,2H3/t23?,26-/m0/s1.
What are the key properties of benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate?
benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate has a molecular weight of 438.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pent-4-enoate is sourced from PubChem (CID 139670985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).