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

C33H28F3N5O3 — CID 90083366

IUPAC(2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O)c1ccccc1
InChIInChI=1S/C33H28F3N5O3/c34-33(35,36)19-18-24(29(37)42)27(21-11-3-1-4-12-21)31(43)40-30-32(44)41(26-17-9-10-20-38-26)25-16-8-7-15-23(25)28(39-30)22-13-5-2-6-14-22/h1-17,20,24,27,30H,18-19H2,(H2,37,42)(H,40,43)/t24-,27+,30-/m1/s1
InChIKeyLWPADTJDYOEEHH-PZZFJYTRSA-N
MW599.61 g/mol
LogP5.27
Rot. Bonds9

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

(2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083366) has the molecular formula C33H28F3N5O3 and a molecular weight of 599.61 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90083366
Molecular FormulaC33H28F3N5O3
Molecular Weight599.61 g/mol
Exact Mass599.21
IUPAC Name(2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O)c1ccccc1
InChIInChI=1S/C33H28F3N5O3/c34-33(35,36)19-18-24(29(37)42)27(21-11-3-1-4-12-21)31(43)40-30-32(44)41(26-17-9-10-20-38-26)25-16-8-7-15-23(25)28(39-30)22-13-5-2-6-14-22/h1-17,20,24,27,30H,18-19H2,(H2,37,42)(H,40,43)/t24-,27+,30-/m1/s1
InChIKeyLWPADTJDYOEEHH-PZZFJYTRSA-N
XLogP5.27
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide (CID 90083366) is (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(c2ccccn2)C1=O)c1ccccc1.
What is the InChIKey of (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is LWPADTJDYOEEHH-PZZFJYTRSA-N. The full InChI is InChI=1S/C33H28F3N5O3/c34-33(35,36)19-18-24(29(37)42)27(21-11-3-1-4-12-21)31(43)40-30-32(44)41(26-17-9-10-20-38-26)25-16-8-7-15-23(25)28(39-30)22-13-5-2-6-14-22/h1-17,20,24,27,30H,18-19H2,(H2,37,42)(H,40,43)/t24-,27+,30-/m1/s1.
What are the key properties of (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 599.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[(3S)-2-oxo-5-phenyl-1-pyridin-2-yl-3H-1,4-benzodiazepin-3-yl]-3-phenyl-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).