(2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C26H28F4N4O4 — CID 73442488

IUPAC(2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1ccc2c(c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C26H28F4N4O4/c1-38-16-9-10-19-20(14-16)32-25(37)23(33-21(19)15-6-3-2-4-7-15)34-24(36)18(11-12-26(28,29)30)17(22(31)35)8-5-13-27/h2-4,6-7,9-10,14,17-18,23H,5,8,11-13H2,1H3,(H2,31,35)(H,32,37)(H,34,36)/t17-,18+,23+/m0/s1
InChIKeyZIRIDNHDVCSNSH-YZZKKUAISA-N
MW536.53 g/mol
LogP3.74
Rot. Bonds11

About (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442488) has the molecular formula C26H28F4N4O4 and a molecular weight of 536.53 g/mol. Its IUPAC name is (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-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-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442488
Molecular FormulaC26H28F4N4O4
Molecular Weight536.53 g/mol
Exact Mass536.20
IUPAC Name(2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1ccc2c(c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C26H28F4N4O4/c1-38-16-9-10-19-20(14-16)32-25(37)23(33-21(19)15-6-3-2-4-7-15)34-24(36)18(11-12-26(28,29)30)17(22(31)35)8-5-13-27/h2-4,6-7,9-10,14,17-18,23H,5,8,11-13H2,1H3,(H2,31,35)(H,32,37)(H,34,36)/t17-,18+,23+/m0/s1
InChIKeyZIRIDNHDVCSNSH-YZZKKUAISA-N
XLogP3.74
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-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-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442488) is (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-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-(3-fluoropropyl)-N'-[(3S)-8-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-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is COc1ccc2c(c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CCCF)C(N)=O)N=C2c1ccccc1.
What is the InChIKey of (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is ZIRIDNHDVCSNSH-YZZKKUAISA-N. The full InChI is InChI=1S/C26H28F4N4O4/c1-38-16-9-10-19-20(14-16)32-25(37)23(33-21(19)15-6-3-2-4-7-15)34-24(36)18(11-12-26(28,29)30)17(22(31)35)8-5-13-27/h2-4,6-7,9-10,14,17-18,23H,5,8,11-13H2,1H3,(H2,31,35)(H,32,37)(H,34,36)/t17-,18+,23+/m0/s1.
What are the key properties of (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 536.53 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3-fluoropropyl)-N'-[(3S)-8-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).