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

C26H26F6N4O3 — CID 86343132

IUPAC(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H26F6N4O3/c27-25(28,29)13-6-10-16(21(33)37)17(12-14-26(30,31)32)23(38)36-22-24(39)34-19-11-5-4-9-18(19)20(35-22)15-7-2-1-3-8-15/h1-5,7-9,11,16-17,22H,6,10,12-14H2,(H2,33,37)(H,34,39)(H,36,38)/t16-,17+,22+/m0/s1
InChIKeyBXMBYYVQQQBXDO-GSHUGGBRSA-N
MW556.51 g/mol
LogP4.71
Rot. Bonds10

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

(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 86343132) has the molecular formula C26H26F6N4O3 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID86343132
Molecular FormulaC26H26F6N4O3
Molecular Weight556.51 g/mol
Exact Mass556.19
IUPAC Name(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIInChI=1S/C26H26F6N4O3/c27-25(28,29)13-6-10-16(21(33)37)17(12-14-26(30,31)32)23(38)36-22-24(39)34-19-11-5-4-9-18(19)20(35-22)15-7-2-1-3-8-15/h1-5,7-9,11,16-17,22H,6,10,12-14H2,(H2,33,37)(H,34,39)(H,36,38)/t16-,17+,22+/m0/s1
InChIKeyBXMBYYVQQQBXDO-GSHUGGBRSA-N
XLogP4.71
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 86343132) is (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CCCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is BXMBYYVQQQBXDO-GSHUGGBRSA-N. The full InChI is InChI=1S/C26H26F6N4O3/c27-25(28,29)13-6-10-16(21(33)37)17(12-14-26(30,31)32)23(38)36-22-24(39)34-19-11-5-4-9-18(19)20(35-22)15-7-2-1-3-8-15/h1-5,7-9,11,16-17,22H,6,10,12-14H2,(H2,33,37)(H,34,39)(H,36,38)/t16-,17+,22+/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 556.51 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(4,4,4-trifluorobutyl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 86343132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).