(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide

C29H37F2N3O3 — CID 143002709

IUPAC(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C(CC)C1=O
InChIInChI=1S/C29H37F2N3O3/c1-3-5-10-34-17-24(23(4-2)29(34)37)28(36)33-26(13-18-11-21(30)15-22(31)12-18)27(35)25-14-19-8-6-7-9-20(19)16-32-25/h6-9,11-12,15,23-27,32,35H,3-5,10,13-14,16-17H2,1-2H3,(H,33,36)/t23?,24-,25-,26+,27-/m1/s1
InChIKeyFLNFAVRMQSZXEH-YUDHZRILSA-N
MW513.63 g/mol
LogP3.35
Rot. Bonds10

About (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide

(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 143002709) has the molecular formula C29H37F2N3O3 and a molecular weight of 513.63 g/mol. Its IUPAC name is (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
PubChem CID143002709
Molecular FormulaC29H37F2N3O3
Molecular Weight513.63 g/mol
Exact Mass513.28
IUPAC Name(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C(CC)C1=O
InChIInChI=1S/C29H37F2N3O3/c1-3-5-10-34-17-24(23(4-2)29(34)37)28(36)33-26(13-18-11-21(30)15-22(31)12-18)27(35)25-14-19-8-6-7-9-20(19)16-32-25/h6-9,11-12,15,23-27,32,35H,3-5,10,13-14,16-17H2,1-2H3,(H,33,36)/t23?,24-,25-,26+,27-/m1/s1
InChIKeyFLNFAVRMQSZXEH-YUDHZRILSA-N
XLogP3.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide (CID 143002709) is (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide is CCCCN1C[C@@H](C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)C(CC)C1=O.
What is the InChIKey of (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is FLNFAVRMQSZXEH-YUDHZRILSA-N. The full InChI is InChI=1S/C29H37F2N3O3/c1-3-5-10-34-17-24(23(4-2)29(34)37)28(36)33-26(13-18-11-21(30)15-22(31)12-18)27(35)25-14-19-8-6-7-9-20(19)16-32-25/h6-9,11-12,15,23-27,32,35H,3-5,10,13-14,16-17H2,1-2H3,(H,33,36)/t23?,24-,25-,26+,27-/m1/s1.
What are the key properties of (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide?
(3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 513.63 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-ethyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 143002709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).