(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide

C27H37N3O5S — CID 89057087

IUPAC(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CCCCOCCN(C)C(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3)c2)cc1OC
InChIInChI=1S/C27H37N3O5S/c1-30(12-14-35-13-5-4-7-19-10-11-24(33-2)25(15-19)34-3)27(32)20-8-6-9-21(16-20)29-26(31)23-17-22(36)18-28-23/h6,8-11,15-16,22-23,28,36H,4-5,7,12-14,17-18H2,1-3H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyUINHRFMCZMTRER-GOTSBHOMSA-N
MW515.68 g/mol
LogP3.41
Rot. Bonds13

About (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide

(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 89057087) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID89057087
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Name(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide
SMILESCOc1ccc(CCCCOCCN(C)C(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3)c2)cc1OC
InChIInChI=1S/C27H37N3O5S/c1-30(12-14-35-13-5-4-7-19-10-11-24(33-2)25(15-19)34-3)27(32)20-8-6-9-21(16-20)29-26(31)23-17-22(36)18-28-23/h6,8-11,15-16,22-23,28,36H,4-5,7,12-14,17-18H2,1-3H3,(H,29,31)/t22-,23-/m0/s1
InChIKeyUINHRFMCZMTRER-GOTSBHOMSA-N
XLogP3.41
TPSA89.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
CID 39491124
3-(cyclohexanecarbonylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 39899444
(2R,4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 28943713
3-(cyclopropanecarbonylamino)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 31670360
N-(3-aminopropyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,4-dimethoxybenzamide
CID 23763521
(3R)-1-formyl-4-[(3S,5S)-5-[[3-[5-[[2-[4-(4-methoxy-3-propylphenyl)butoxy]acetyl]amino]pentylcarbamoyl]phenyl]carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-2-propan-2-yl-2,3-dihydropyrrole-5-carboxylic acid
CID 89057106
3-(carbamoylamino)-N-[2-(4-methoxyphenoxy)ethyl]-N-methylbenzamide
CID 9225229
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-methylsulfonylbenzamide
CID 26826251
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-phenoxybenzamide
CID 9468502
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(propan-2-ylsulfamoyl)benzamide
CID 26826237

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide (CID 89057087) is (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide is COc1ccc(CCCCOCCN(C)C(=O)c2cccc(NC(=O)[C@@H]3C[C@H](S)CN3)c2)cc1OC.
What is the InChIKey of (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is UINHRFMCZMTRER-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-30(12-14-35-13-5-4-7-19-10-11-24(33-2)25(15-19)34-3)27(32)20-8-6-9-21(16-20)29-26(31)23-17-22(36)18-28-23/h6,8-11,15-16,22-23,28,36H,4-5,7,12-14,17-18H2,1-3H3,(H,29,31)/t22-,23-/m0/s1.
What are the key properties of (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide?
(2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 3.41, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[3-[2-[4-(3,4-dimethoxyphenyl)butoxy]ethyl-methylcarbamoyl]phenyl]-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 89057087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).