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

C29H31F5N4O3 — CID 90083803

IUPAC(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC(F)(F)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C29H31F5N4O3/c1-2-28(30,31)22(24(35)39)20(14-15-29(32,33)34)26(40)37-25-27(41)38(16-17-12-13-17)21-11-7-6-10-19(21)23(36-25)18-8-4-3-5-9-18/h3-11,17,20,22,25H,2,12-16H2,1H3,(H2,35,39)(H,37,40)/t20-,22+,25-/m1/s1
InChIKeyOTSGCCVZWMGTJU-JLRUASKGSA-N
MW578.58 g/mol
LogP4.83
Rot. Bonds11

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

(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 90083803) has the molecular formula C29H31F5N4O3 and a molecular weight of 578.58 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID90083803
Molecular FormulaC29H31F5N4O3
Molecular Weight578.58 g/mol
Exact Mass578.23
IUPAC Name(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCCC(F)(F)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O
InChIInChI=1S/C29H31F5N4O3/c1-2-28(30,31)22(24(35)39)20(14-15-29(32,33)34)26(40)37-25-27(41)38(16-17-12-13-17)21-11-7-6-10-19(21)23(36-25)18-8-4-3-5-9-18/h3-11,17,20,22,25H,2,12-16H2,1H3,(H2,35,39)(H,37,40)/t20-,22+,25-/m1/s1
InChIKeyOTSGCCVZWMGTJU-JLRUASKGSA-N
XLogP4.83
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-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)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 90083803) is (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide is CCC(F)(F)[C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC2CC2)C1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is OTSGCCVZWMGTJU-JLRUASKGSA-N. The full InChI is InChI=1S/C29H31F5N4O3/c1-2-28(30,31)22(24(35)39)20(14-15-29(32,33)34)26(40)37-25-27(41)38(16-17-12-13-17)21-11-7-6-10-19(21)23(36-25)18-8-4-3-5-9-18/h3-11,17,20,22,25H,2,12-16H2,1H3,(H2,35,39)(H,37,40)/t20-,22+,25-/m1/s1.
What are the key properties of (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 578.58 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-1-(cyclopropylmethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(1,1-difluoropropyl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 90083803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).