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

C28H31F3N4O4 — CID 73425880

IUPAC(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-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](CC1CC1)C(N)=O)N=C2c1cccc(C)c1
InChIInChI=1S/C28H31F3N4O4/c1-15-5-3-6-17(13-15)22-19-7-4-8-21(39-2)23(19)34-27(38)25(33-22)35-26(37)18(11-12-28(29,30)31)20(24(32)36)14-16-9-10-16/h3-8,13,16,18,20,25H,9-12,14H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t18-,20+,25-/m1/s1
InChIKeyPBTRPUPFUKUEAJ-KNOQFWTLSA-N
MW544.57 g/mol
LogP4.10
Rot. Bonds10

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

(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73425880) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73425880
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC Name(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-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](CC1CC1)C(N)=O)N=C2c1cccc(C)c1
InChIInChI=1S/C28H31F3N4O4/c1-15-5-3-6-17(13-15)22-19-7-4-8-21(39-2)23(19)34-27(38)25(33-22)35-26(37)18(11-12-28(29,30)31)20(24(32)36)14-16-9-10-16/h3-8,13,16,18,20,25H,9-12,14H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t18-,20+,25-/m1/s1
InChIKeyPBTRPUPFUKUEAJ-KNOQFWTLSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Related Compounds

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CID 73442311
CID 73442311
CID 73442312
CID 73442312
CID 73442374
CID 73442374
CID 73442375
CID 73442375
CID 73442488
CID 73442488
CID 73442546
CID 73442546
CID 73505275
CID 73505275
CID 73505480
CID 73505480
CID 73505481
CID 73505481
CID 73505691
CID 73505691

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 73425880) is (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-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](CC1CC1)C(N)=O)N=C2c1cccc(C)c1.
What is the InChIKey of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is PBTRPUPFUKUEAJ-KNOQFWTLSA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-15-5-3-6-17(13-15)22-19-7-4-8-21(39-2)23(19)34-27(38)25(33-22)35-26(37)18(11-12-28(29,30)31)20(24(32)36)14-16-9-10-16/h3-8,13,16,18,20,25H,9-12,14H2,1-2H3,(H2,32,36)(H,34,38)(H,35,37)/t18-,20+,25-/m1/s1.
What are the key properties of (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 544.57 g/mol, XLogP of 4.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-methoxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73425880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).