(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C29H31F5N4O4 — CID 73442311

IUPAC(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)C1CCC(F)(F)CC1)N=C2c1ccccc1
InChIInChI=1S/C29H31F5N4O4/c1-42-20-9-5-8-19-22(17-6-3-2-4-7-17)36-25(27(41)37-23(19)20)38-26(40)18(12-15-29(32,33)34)21(24(35)39)16-10-13-28(30,31)14-11-16/h2-9,16,18,21,25H,10-15H2,1H3,(H2,35,39)(H,37,41)(H,38,40)/t18-,21+,25-/m1/s1
InChIKeyGPSAOZZYKLGLJH-DHTSOJEISA-N
MW594.58 g/mol
LogP4.81
Rot. Bonds9

About (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442311) has the molecular formula C29H31F5N4O4 and a molecular weight of 594.58 g/mol. Its IUPAC name is (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442311
Molecular FormulaC29H31F5N4O4
Molecular Weight594.58 g/mol
Exact Mass594.23
IUPAC Name(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)C1CCC(F)(F)CC1)N=C2c1ccccc1
InChIInChI=1S/C29H31F5N4O4/c1-42-20-9-5-8-19-22(17-6-3-2-4-7-17)36-25(27(41)37-23(19)20)38-26(40)18(12-15-29(32,33)34)21(24(35)39)16-10-13-28(30,31)14-11-16/h2-9,16,18,21,25H,10-15H2,1H3,(H2,35,39)(H,37,41)(H,38,40)/t18-,21+,25-/m1/s1
InChIKeyGPSAOZZYKLGLJH-DHTSOJEISA-N
XLogP4.81
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.58
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442311) is (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)C1CCC(F)(F)CC1)N=C2c1ccccc1.
What is the InChIKey of (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is GPSAOZZYKLGLJH-DHTSOJEISA-N. The full InChI is InChI=1S/C29H31F5N4O4/c1-42-20-9-5-8-19-22(17-6-3-2-4-7-17)36-25(27(41)37-23(19)20)38-26(40)18(12-15-29(32,33)34)21(24(35)39)16-10-13-28(30,31)14-11-16/h2-9,16,18,21,25H,10-15H2,1H3,(H2,35,39)(H,37,41)(H,38,40)/t18-,21+,25-/m1/s1.
What are the key properties of (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 594.58 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4,4-difluorocyclohexyl)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).