(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide

C33H32N5O5S+ — CID 123137785

IUPAC(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
SMILESCC(=O)[N+]1(C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C=CCN5C(=O)c5cccs5)cc4)o3)cc2)CCC[C@H]1C
InChIInChI=1S/C33H31N5O5S/c1-21-6-4-18-38(21,22(2)39)33(42)36-26-13-9-23(10-14-26)28-20-34-31(43-28)24-11-15-25(16-12-24)35-30(40)27-7-3-17-37(27)32(41)29-8-5-19-44-29/h3,5,7-16,19-21,27H,4,6,17-18H2,1-2H3,(H-,34,35,36,40,42)/p+1/t21-,27+,38?/m1/s1
InChIKeyMMJVHTNSGVBYKZ-ATVQRIMKSA-O
MW610.72 g/mol
LogP6.17
Rot. Bonds6

About (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide

(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 123137785) has the molecular formula C33H32N5O5S+ and a molecular weight of 610.72 g/mol. Its IUPAC name is (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
PubChem CID123137785
Molecular FormulaC33H32N5O5S+
Molecular Weight610.72 g/mol
Exact Mass610.21
IUPAC Name(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
SMILESCC(=O)[N+]1(C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C=CCN5C(=O)c5cccs5)cc4)o3)cc2)CCC[C@H]1C
InChIInChI=1S/C33H31N5O5S/c1-21-6-4-18-38(21,22(2)39)33(42)36-26-13-9-23(10-14-26)28-20-34-31(43-28)24-11-15-25(16-12-24)35-30(40)27-7-3-17-37(27)32(41)29-8-5-19-44-29/h3,5,7-16,19-21,27H,4,6,17-18H2,1-2H3,(H-,34,35,36,40,42)/p+1/t21-,27+,38?/m1/s1
InChIKeyMMJVHTNSGVBYKZ-ATVQRIMKSA-O
XLogP6.17
TPSA121.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide with MolForge

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Related Compounds

N-[4-[5-[4-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(2-ethylbenzoyl)-2,5-dihydropyrrole-2-carboxamide
CID 76815435
(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)-N-[4-[2-[4-[[(2S)-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 87352460
1-(2,5-dimethylfuran-3-carbonyl)-N-[4-[2-[4-[[1-(2,5-dimethylfuran-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 77264898
1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[2-[4-[[1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 78042890
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CID 18225954
N-[4-[5-[5-[(2S)-1-acetylpyrrolidin-2-yl]-4-formamidocyclohexa-1,3-dien-1-yl]-1,3-oxazol-2-yl]phenyl]-1-(1,2-oxazole-5-carbonyl)-2,5-dihydropyrrole-2-carboxamide
CID 88924027
[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 58533074
(2S)-1-(oxolane-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(oxolane-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 67313325
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N-[4-[2-[4-[[1-(cyclobutanecarbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]-1-[cyclobutyl(hydroxy)methyl]pyrrolidine-2-carboxamide
CID 123562081
(2R)-N-(2-phenylethyl)-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
CID 16671720
(2S)-N-(2-phenylethyl)-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide
CID 16671629

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide (CID 123137785) is (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide is CC(=O)[N+]1(C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5C=CCN5C(=O)c5cccs5)cc4)o3)cc2)CCC[C@H]1C.
What is the InChIKey of (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is MMJVHTNSGVBYKZ-ATVQRIMKSA-O. The full InChI is InChI=1S/C33H31N5O5S/c1-21-6-4-18-38(21,22(2)39)33(42)36-26-13-9-23(10-14-26)28-20-34-31(43-28)24-11-15-25(16-12-24)35-30(40)27-7-3-17-37(27)32(41)29-8-5-19-44-29/h3,5,7-16,19-21,27H,4,6,17-18H2,1-2H3,(H-,34,35,36,40,42)/p+1/t21-,27+,38?/m1/s1.
What are the key properties of (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide?
(2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 610.72 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[5-[4-[[(2R)-1-acetyl-2-methylpyrrolidin-1-ium-1-carbonyl]amino]phenyl]-1,3-oxazol-2-yl]phenyl]-1-(thiophene-2-carbonyl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 123137785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).