2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate

C33H37ClF3N3O4 — CID 144592862

IUPAC2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41)/t24-,26+,29-/m1/s1
InChIKeyNEONDTDDXLPZBO-DOBADDLBSA-N
MW632.12 g/mol
LogP7.02
Rot. Bonds12

About 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate

2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (PubChem CID 144592862) has the molecular formula C33H37ClF3N3O4 and a molecular weight of 632.12 g/mol. Its IUPAC name is 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Name2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
PubChem CID144592862
Molecular FormulaC33H37ClF3N3O4
Molecular Weight632.12 g/mol
Exact Mass631.24
IUPAC Name2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41)/t24-,26+,29-/m1/s1
InChIKeyNEONDTDDXLPZBO-DOBADDLBSA-N
XLogP7.02
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate with MolForge

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Related Compounds

3-[[9-bromo-5-(4-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoic acid
CID 90083204
(2R,3S)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 90072240
2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoic acid
CID 90083436
2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 90082955
N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 123654329
N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
CID 123648842
(2S,3R)-N'-[(3S)-6-chloro-1-(4-chlorophenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
CID 158771551
(2S,3R)-N'-(9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2,3-bis(3,3,3-trifluoropropyl)butanediamide
CID 66550684
2-[[(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]hexanoyl]amino]sulfanylethylcarbamic acid
CID 118322470
(2S,3R)-2-(cyclopropylmethyl)-6,6,6-trifluoro-3-[[(3S)-6-fluoro-1-(4-methylphenyl)-4-oxo-3,5-dihydro-2-benzazepin-3-yl]carbamoyl]hexanoic acid
CID 158425472
N'-[(3S)-9-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]-3-(3,3,3-trifluoropropyl)butanediamide
CID 140684221
(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
CID 118306176

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The IUPAC name of 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate (CID 144592862) is 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate.
What is the SMILES notation for 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The canonical SMILES for 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate is CC(C)COC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccc(Cl)cc2)c2cccc(C3CC3)c2NC1=O.
What is the InChIKey of 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
The InChIKey is NEONDTDDXLPZBO-DOBADDLBSA-N. The full InChI is InChI=1S/C33H37ClF3N3O4/c1-18(2)17-44-32(43)26(16-19-6-7-19)24(14-15-33(35,36)37)30(41)40-29-31(42)39-28-23(20-8-9-20)4-3-5-25(28)27(38-29)21-10-12-22(34)13-11-21/h3-5,10-13,18-20,24,26,29H,6-9,14-17H2,1-2H3,(H,39,42)(H,40,41)/t24-,26+,29-/m1/s1.
What are the key properties of 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate?
2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate has a molecular weight of 632.12 g/mol, XLogP of 7.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3R)-3-[[(3S)-5-(4-chlorophenyl)-9-cyclopropyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamoyl]-2-(cyclopropylmethyl)-6,6,6-trifluorohexanoate is sourced from PubChem (CID 144592862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).