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

C26H29F3N4O3 — CID 171115760

IUPAC(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCNC(=O)C[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H29F3N4O3/c1-3-15-30-21(34)16-18(13-14-26(27,28)29)24(35)32-23-25(36)33(2)20-12-8-7-11-19(20)22(31-23)17-9-5-4-6-10-17/h4-12,18,23H,3,13-16H2,1-2H3,(H,30,34)(H,32,35)/t18-,23+/m0/s1
InChIKeyQPOSTDJODUJNBE-FDDCHVKYSA-N
MW502.54 g/mol
LogP3.82
Rot. Bonds9

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

(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 171115760) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID171115760
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCCCNC(=O)C[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C26H29F3N4O3/c1-3-15-30-21(34)16-18(13-14-26(27,28)29)24(35)32-23-25(36)33(2)20-12-8-7-11-19(20)22(31-23)17-9-5-4-6-10-17/h4-12,18,23H,3,13-16H2,1-2H3,(H,30,34)(H,32,35)/t18-,23+/m0/s1
InChIKeyQPOSTDJODUJNBE-FDDCHVKYSA-N
XLogP3.82
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide (CID 171115760) is (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide is CCCNC(=O)C[C@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is QPOSTDJODUJNBE-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-3-15-30-21(34)16-18(13-14-26(27,28)29)24(35)32-23-25(36)33(2)20-12-8-7-11-19(20)22(31-23)17-9-5-4-6-10-17/h4-12,18,23H,3,13-16H2,1-2H3,(H,30,34)(H,32,35)/t18-,23+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide?
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 502.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N'-propyl-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 171115760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).