ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate

C26H32N2O3 — CID 169180853

IUPACethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@H](C(CC)CC)N=C(c2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C26H32N2O3/c1-5-19(6-2)25-26(30)28(16-15-23(29)31-7-3)22-14-13-18(4)17-21(22)24(27-25)20-11-9-8-10-12-20/h8-14,17,19,25H,5-7,15-16H2,1-4H3/t25-/m0/s1
InChIKeyLKKUTGYEHMKHQZ-VWLOTQADSA-N
MW420.55 g/mol
LogP4.94
Rot. Bonds8

About ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate

ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate (PubChem CID 169180853) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
PubChem CID169180853
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nameethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)[C@H](C(CC)CC)N=C(c2ccccc2)c2cc(C)ccc21
InChIInChI=1S/C26H32N2O3/c1-5-19(6-2)25-26(30)28(16-15-23(29)31-7-3)22-14-13-18(4)17-21(22)24(27-25)20-11-9-8-10-12-20/h8-14,17,19,25H,5-7,15-16H2,1-4H3/t25-/m0/s1
InChIKeyLKKUTGYEHMKHQZ-VWLOTQADSA-N
XLogP4.94
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[(3S)-7-chloro-2-oxo-5-phenyl-3-propan-2-yl-3H-1,4-benzodiazepin-1-yl]propanoate
CID 169180921
ethyl 2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetate
CID 169180858
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
3-amino-1,7-dimethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 142254857
N-(benzenesulfonyl)-3-[(3S)-3-[(2S)-butan-2-yl]-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanamide
CID 169181090
2-(3-butan-2-yl-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetic acid
CID 169180946
2-[(3S)-3-[(2S)-butan-2-yl]-7-cyano-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181192
2-[(3S)-7-chloro-3-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 169181208
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220
3-[(3S)-3-tert-butyl-7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid
CID 169181156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate (CID 169180853) is ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate is CCOC(=O)CCN1C(=O)[C@H](C(CC)CC)N=C(c2ccccc2)c2cc(C)ccc21.
What is the InChIKey of ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
The InChIKey is LKKUTGYEHMKHQZ-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-19(6-2)25-26(30)28(16-15-23(29)31-7-3)22-14-13-18(4)17-21(22)24(27-25)20-11-9-8-10-12-20/h8-14,17,19,25H,5-7,15-16H2,1-4H3/t25-/m0/s1.
What are the key properties of ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate?
ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate has a molecular weight of 420.55 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-7-methyl-2-oxo-3-pentan-3-yl-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoate is sourced from PubChem (CID 169180853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).