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

C28H30F6N4O3 — CID 73442416

IUPAC(2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(C3CC3)c2)c2ccccc2NC1=O
InChIInChI=1S/C28H30F6N4O3/c29-27(30,31)12-10-19(24(35)39)20(11-13-28(32,33)34)25(40)37-22-15-38(18-5-3-4-17(14-18)16-8-9-16)23-7-2-1-6-21(23)36-26(22)41/h1-7,14,16,19-20,22H,8-13,15H2,(H2,35,39)(H,36,41)(H,37,40)/t19-,20+,22-/m0/s1
InChIKeyPZAXCPOGTFWKIN-VWPQPMDRSA-N
MW584.56 g/mol
LogP5.54
Rot. Bonds10

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

(2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442416) has the molecular formula C28H30F6N4O3 and a molecular weight of 584.56 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442416
Molecular FormulaC28H30F6N4O3
Molecular Weight584.56 g/mol
Exact Mass584.22
IUPAC Name(2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(C3CC3)c2)c2ccccc2NC1=O
InChIInChI=1S/C28H30F6N4O3/c29-27(30,31)12-10-19(24(35)39)20(11-13-28(32,33)34)25(40)37-22-15-38(18-5-3-4-17(14-18)16-8-9-16)23-7-2-1-6-21(23)36-26(22)41/h1-7,14,16,19-20,22H,8-13,15H2,(H2,35,39)(H,36,41)(H,37,40)/t19-,20+,22-/m0/s1
InChIKeyPZAXCPOGTFWKIN-VWPQPMDRSA-N
XLogP5.54
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.56
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 73442416) is (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1CN(c2cccc(C3CC3)c2)c2ccccc2NC1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is PZAXCPOGTFWKIN-VWPQPMDRSA-N. The full InChI is InChI=1S/C28H30F6N4O3/c29-27(30,31)12-10-19(24(35)39)20(11-13-28(32,33)34)25(40)37-22-15-38(18-5-3-4-17(14-18)16-8-9-16)23-7-2-1-6-21(23)36-26(22)41/h1-7,14,16,19-20,22H,8-13,15H2,(H2,35,39)(H,36,41)(H,37,40)/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 584.56 g/mol, XLogP of 5.54, 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)-5-(3-cyclopropylphenyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).