(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C45H38N4O6S3 — CID 58768625

IUPAC(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(c1ccsc1)N(C(=O)[C@@H]1CCCN1C(=O)C1=CCC=C1)c1ccc(/C=C/c2ccc(N(C(=O)c3ccsc3)C(=O)[C@@H]3CCCN3C(=O)c3ccsc3)cc2)cc1
InChIInChI=1S/C45H38N4O6S3/c50-40(32-5-1-2-6-32)46-22-3-7-38(46)44(54)48(42(52)34-20-25-57-28-34)36-15-11-30(12-16-36)9-10-31-13-17-37(18-14-31)49(43(53)35-21-26-58-29-35)45(55)39-8-4-23-47(39)41(51)33-19-24-56-27-33/h1,5-6,9-21,24-29,38-39H,2-4,7-8,22-23H2/b10-9+/t38-,39-/m0/s1
InChIKeyZHPVMSYWDICQAN-YSINFLQPSA-N
MW827.02 g/mol
LogP8.57
Rot. Bonds10

About (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768625) has the molecular formula C45H38N4O6S3 and a molecular weight of 827.02 g/mol. Its IUPAC name is (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768625
Molecular FormulaC45H38N4O6S3
Molecular Weight827.02 g/mol
Exact Mass826.20
IUPAC Name(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(c1ccsc1)N(C(=O)[C@@H]1CCCN1C(=O)C1=CCC=C1)c1ccc(/C=C/c2ccc(N(C(=O)c3ccsc3)C(=O)[C@@H]3CCCN3C(=O)c3ccsc3)cc2)cc1
InChIInChI=1S/C45H38N4O6S3/c50-40(32-5-1-2-6-32)46-22-3-7-38(46)44(54)48(42(52)34-20-25-57-28-34)36-15-11-30(12-16-36)9-10-31-13-17-37(18-14-31)49(43(53)35-21-26-58-29-35)45(55)39-8-4-23-47(39)41(51)33-19-24-56-27-33/h1,5-6,9-21,24-29,38-39H,2-4,7-8,22-23H2/b10-9+/t38-,39-/m0/s1
InChIKeyZHPVMSYWDICQAN-YSINFLQPSA-N
XLogP8.57
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.02
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-(thiophene-3-carbonyl)pyrrolidine-2-carboxamide
CID 134026773
(2S)-1-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768765
1-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[[1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15980480
(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
CID 170549555
1-[3-(thiophene-3-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 43355708
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 94617936
(2R)-1-[3-[methyl(phenyl)carbamoyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119370650
(2S)-1-[4-[methyl(propyl)amino]benzoyl]pyrrolidine-2-carboxylic acid
CID 119366172

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768625) is (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(c1ccsc1)N(C(=O)[C@@H]1CCCN1C(=O)C1=CCC=C1)c1ccc(/C=C/c2ccc(N(C(=O)c3ccsc3)C(=O)[C@@H]3CCCN3C(=O)c3ccsc3)cc2)cc1.
What is the InChIKey of (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ZHPVMSYWDICQAN-YSINFLQPSA-N. The full InChI is InChI=1S/C45H38N4O6S3/c50-40(32-5-1-2-6-32)46-22-3-7-38(46)44(54)48(42(52)34-20-25-57-28-34)36-15-11-30(12-16-36)9-10-31-13-17-37(18-14-31)49(43(53)35-21-26-58-29-35)45(55)39-8-4-23-47(39)41(51)33-19-24-56-27-33/h1,5-6,9-21,24-29,38-39H,2-4,7-8,22-23H2/b10-9+/t38-,39-/m0/s1.
What are the key properties of (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 827.02 g/mol, XLogP of 8.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(cyclopenta-1,4-diene-1-carbonyl)-N-(thiophene-3-carbonyl)-N-[4-[(E)-2-[4-[thiophene-3-carbonyl-[(2S)-1-(thiophene-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).