2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene

C39H50F2N4O5 — CID 142858606

IUPAC2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene
SMILESCOc1cccc(CCC(C(=O)NCCCNCc2cccc(OC)c2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H44N4O5.C7H6F2/c1-23(37)35-32(21-25-11-12-25)15-18-36(31(32)39)29(14-13-24-7-4-9-27(19-24)40-2)30(38)34-17-6-16-33-22-26-8-5-10-28(20-26)41-3;1-5-2-6(8)4-7(9)3-5/h4-5,7-10,19-20,25,29,33H,6,11-18,21-22H2,1-3H3,(H,34,38)(H,35,37);2-4H,1H3/t29?,32-;/m0./s1
InChIKeyXZAHLESLEOPFHH-JPVHUPQKSA-N
MW692.85 g/mol
LogP5.48
Rot. Bonds16

About 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene

2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene (PubChem CID 142858606) has the molecular formula C39H50F2N4O5 and a molecular weight of 692.85 g/mol. Its IUPAC name is 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene
PubChem CID142858606
Molecular FormulaC39H50F2N4O5
Molecular Weight692.85 g/mol
Exact Mass692.37
IUPAC Name2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene
SMILESCOc1cccc(CCC(C(=O)NCCCNCc2cccc(OC)c2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C32H44N4O5.C7H6F2/c1-23(37)35-32(21-25-11-12-25)15-18-36(31(32)39)29(14-13-24-7-4-9-27(19-24)40-2)30(38)34-17-6-16-33-22-26-8-5-10-28(20-26)41-3;1-5-2-6(8)4-7(9)3-5/h4-5,7-10,19-20,25,29,33H,6,11-18,21-22H2,1-3H3,(H,34,38)(H,35,37);2-4H,1H3/t29?,32-;/m0./s1
InChIKeyXZAHLESLEOPFHH-JPVHUPQKSA-N
XLogP5.48
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene with MolForge

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Related Compounds

(2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide
CID 68821530
(2S)-2-[(3R)-3-formamido-3-methyl-2-oxopyrrolidin-1-yl]-N-[3-[(3-methoxyphenyl)methylamino]propyl]-4-phenylbutanamide
CID 142858617
(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 142858609
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
(2S)-2-[(3S)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3S)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68821134
2-(3,5-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 62315705
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-4-phenylbutanamide
CID 67272071
1-[(3-fluorophenyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 52581023
(2R)-2-(4-fluorophenoxy)-N-[3-(3-methoxyphenyl)propyl]propanamide
CID 95172603
2-(cyclopropylmethylamino)-N-[(3-methoxyphenyl)methyl]acetamide;hydrochloride
CID 119678219
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 62062896

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene?
The IUPAC name of 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene (CID 142858606) is 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene.
What is the SMILES notation for 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene?
The canonical SMILES for 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene is COc1cccc(CCC(C(=O)NCCCNCc2cccc(OC)c2)N2CC[C@@](CC3CC3)(NC(C)=O)C2=O)c1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene?
The InChIKey is XZAHLESLEOPFHH-JPVHUPQKSA-N. The full InChI is InChI=1S/C32H44N4O5.C7H6F2/c1-23(37)35-32(21-25-11-12-25)15-18-36(31(32)39)29(14-13-24-7-4-9-27(19-24)40-2)30(38)34-17-6-16-33-22-26-8-5-10-28(20-26)41-3;1-5-2-6(8)4-7(9)3-5/h4-5,7-10,19-20,25,29,33H,6,11-18,21-22H2,1-3H3,(H,34,38)(H,35,37);2-4H,1H3/t29?,32-;/m0./s1.
What are the key properties of 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene?
2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene has a molecular weight of 692.85 g/mol, XLogP of 5.48, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-4-(3-methoxyphenyl)-N-[3-[(3-methoxyphenyl)methylamino]propyl]butanamide;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 142858606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).