(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide

C30H31F5N4O3 — CID 73442431

IUPAC(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C30H31F5N4O3/c31-29(32)14-16(15-29)13-22(25(36)40)20(11-12-30(33,34)35)27(41)39-26-28(42)38-24-19(17-9-10-17)7-4-8-21(24)23(37-26)18-5-2-1-3-6-18/h1-8,16-17,20,22,26H,9-15H2,(H2,36,40)(H,38,42)(H,39,41)/t20-,22+,26-/m1/s1
InChIKeyWWSOXWIWFGQZFX-LIXHSBQKSA-N
MW590.59 g/mol
LogP5.29
Rot. Bonds10

About (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide

(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442431) has the molecular formula C30H31F5N4O3 and a molecular weight of 590.59 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442431
Molecular FormulaC30H31F5N4O3
Molecular Weight590.59 g/mol
Exact Mass590.23
IUPAC Name(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESNC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O
InChIInChI=1S/C30H31F5N4O3/c31-29(32)14-16(15-29)13-22(25(36)40)20(11-12-30(33,34)35)27(41)39-26-28(42)38-24-19(17-9-10-17)7-4-8-21(24)23(37-26)18-5-2-1-3-6-18/h1-8,16-17,20,22,26H,9-15H2,(H2,36,40)(H,38,42)(H,39,41)/t20-,22+,26-/m1/s1
InChIKeyWWSOXWIWFGQZFX-LIXHSBQKSA-N
XLogP5.29
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 55.29
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)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442431) is (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)[C@@H](CC1CC(F)(F)C1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(C3CC3)c2NC1=O.
What is the InChIKey of (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WWSOXWIWFGQZFX-LIXHSBQKSA-N. The full InChI is InChI=1S/C30H31F5N4O3/c31-29(32)14-16(15-29)13-22(25(36)40)20(11-12-30(33,34)35)27(41)39-26-28(42)38-24-19(17-9-10-17)7-4-8-21(24)23(37-26)18-5-2-1-3-6-18/h1-8,16-17,20,22,26H,9-15H2,(H2,36,40)(H,38,42)(H,39,41)/t20-,22+,26-/m1/s1.
What are the key properties of (2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 590.59 g/mol, XLogP of 5.29, 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)-9-cyclopropyl-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(3,3-difluorocyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).