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

C28H31F3N4O4 — CID 73425882

IUPAC(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1(C)CC1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H31F3N4O4/c1-27(13-14-27)15-19(23(32)36)17(11-12-28(29,30)31)25(37)35-24-26(38)34-22-18(9-6-10-20(22)39-2)21(33-24)16-7-4-3-5-8-16/h3-10,17,19,24H,11-15H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t17-,19+,24-/m1/s1
InChIKeyYRMPTLJZSMHHMH-YIGJPRQDSA-N
MW544.57 g/mol
LogP4.18
Rot. Bonds10

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

(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73425882) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73425882
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCOc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1(C)CC1)C(N)=O)N=C2c1ccccc1
InChIInChI=1S/C28H31F3N4O4/c1-27(13-14-27)15-19(23(32)36)17(11-12-28(29,30)31)25(37)35-24-26(38)34-22-18(9-6-10-20(22)39-2)21(33-24)16-7-4-3-5-8-16/h3-10,17,19,24H,11-15H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t17-,19+,24-/m1/s1
InChIKeyYRMPTLJZSMHHMH-YIGJPRQDSA-N
XLogP4.18
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-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)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73425882) is (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide is COc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1(C)CC1)C(N)=O)N=C2c1ccccc1.
What is the InChIKey of (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is YRMPTLJZSMHHMH-YIGJPRQDSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-27(13-14-27)15-19(23(32)36)17(11-12-28(29,30)31)25(37)35-24-26(38)34-22-18(9-6-10-20(22)39-2)21(33-24)16-7-4-3-5-8-16/h3-10,17,19,24H,11-15H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t17-,19+,24-/m1/s1.
What are the key properties of (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 544.57 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N'-[(3S)-9-methoxy-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-[(1-methylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73425882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).