methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate

C28H33N3O4 — CID 59976831

IUPACmethyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H33N3O4/c1-6-12-20(28(34)35-5)22(17-18(2)3)26(32)30-25-27(33)31(4)23-16-11-10-15-21(23)24(29-25)19-13-8-7-9-14-19/h6-11,13-16,18,20,22,25H,1,12,17H2,2-5H3,(H,30,32)/t20-,22+,25?/m0/s1
InChIKeyGQZSHXLZZBXLCU-IZEQZHGBSA-N
MW475.59 g/mol
LogP3.97
Rot. Bonds9

About methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate

methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate (PubChem CID 59976831) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
PubChem CID59976831
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Namemethyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H33N3O4/c1-6-12-20(28(34)35-5)22(17-18(2)3)26(32)30-25-27(33)31(4)23-16-11-10-15-21(23)24(29-25)19-13-8-7-9-14-19/h6-11,13-16,18,20,22,25H,1,12,17H2,2-5H3,(H,30,32)/t20-,22+,25?/m0/s1
InChIKeyGQZSHXLZZBXLCU-IZEQZHGBSA-N
XLogP3.97
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;(2R,3S)-3-acetyl-2-(2-methylpropyl)hex-5-enoic acid;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 161334998
3-ethyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-prop-2-enylbutanediamide
CID 22135301
(2R,3S)-3-acetyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)hex-5-enamide;3-amino-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(2S,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide;(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)hex-5-enoic acid
CID 158907466
(2S,3S)-N'-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 23376859
(2S,3R)-2-(cyclopropylmethyl)-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-methylpropyl)butanediamide
CID 68581791
(2S,3R)-3-(2-methylpropyl)-N'-[2-oxo-5-phenyl-1-(2-phenylethyl)-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 69066764
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2R,3R)-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-prop-2-enylbutanediamide
CID 23351268

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?
The IUPAC name of 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) is methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate.
What is the SMILES notation for methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?
The canonical SMILES for methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate is C=CC[C@H](C(=O)OC)[C@@H](CC(C)C)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?
The InChIKey is GQZSHXLZZBXLCU-IZEQZHGBSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-6-12-20(28(34)35-5)22(17-18(2)3)26(32)30-25-27(33)31(4)23-16-11-10-15-21(23)24(29-25)19-13-8-7-9-14-19/h6-11,13-16,18,20,22,25H,1,12,17H2,2-5H3,(H,30,32)/t20-,22+,25?/m0/s1.
What are the key properties of methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate?
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate has a molecular weight of 475.59 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate is sourced from PubChem (CID 59976831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).