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

C28H29F5N4O4 — CID 73442375

IUPAC(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H29F5N4O4/c1-41-20-9-5-8-18-21(16-6-3-2-4-7-16)35-24(26(40)36-22(18)20)37-25(39)17(10-11-28(31,32)33)19(23(34)38)12-15-13-27(29,30)14-15/h2-9,15,17,19,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t17-,19+,24-/m1/s1
InChIKeyOXUKVUCQWJCSLA-YIGJPRQDSA-N
MW580.55 g/mol
LogP4.42
Rot. Bonds10

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

(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442375) has the molecular formula C28H29F5N4O4 and a molecular weight of 580.55 g/mol. Its IUPAC name is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442375
Molecular FormulaC28H29F5N4O4
Molecular Weight580.55 g/mol
Exact Mass580.21
IUPAC Name(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H29F5N4O4/c1-41-20-9-5-8-18-21(16-6-3-2-4-7-16)35-24(26(40)36-22(18)20)37-25(39)17(10-11-28(31,32)33)19(23(34)38)12-15-13-27(29,30)14-15/h2-9,15,17,19,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t17-,19+,24-/m1/s1
InChIKeyOXUKVUCQWJCSLA-YIGJPRQDSA-N
XLogP4.42
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442375) is (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC(F)(F)C1)C(N)=O)N=C2c1ccccc1.
What is the InChIKey of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is OXUKVUCQWJCSLA-YIGJPRQDSA-N. The full InChI is InChI=1S/C28H29F5N4O4/c1-41-20-9-5-8-18-21(16-6-3-2-4-7-16)35-24(26(40)36-22(18)20)37-25(39)17(10-11-28(31,32)33)19(23(34)38)12-15-13-27(29,30)14-15/h2-9,15,17,19,24H,10-14H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t17-,19+,24-/m1/s1.
What are the key properties of (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 580.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3,3-difluorocyclobutyl)methyl]-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).