(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C38H42N6O4 — CID 58768718

IUPAC(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccn3C)cc2)cc1
InChIInChI=1S/C38H42N6O4/c1-41-21-3-7-31(41)25-35(45)43-23-5-9-33(43)37(47)39-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)40-38(48)34-10-6-24-44(34)36(46)26-32-8-4-22-42(32)2/h3-4,7-8,11-22,33-34H,5-6,9-10,23-26H2,1-2H3,(H,39,47)(H,40,48)/b12-11+/t33-,34-/m0/s1
InChIKeyMXPUVZWUVGSGRT-COKBWNLUSA-N
MW646.79 g/mol
LogP4.88
Rot. Bonds10

About (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768718) has the molecular formula C38H42N6O4 and a molecular weight of 646.79 g/mol. Its IUPAC name is (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768718
Molecular FormulaC38H42N6O4
Molecular Weight646.79 g/mol
Exact Mass646.33
IUPAC Name(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCn1cccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccn3C)cc2)cc1
InChIInChI=1S/C38H42N6O4/c1-41-21-3-7-31(41)25-35(45)43-23-5-9-33(43)37(47)39-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)40-38(48)34-10-6-24-44(34)36(46)26-32-8-4-22-42(32)2/h3-4,7-8,11-22,33-34H,5-6,9-10,23-26H2,1-2H3,(H,39,47)(H,40,48)/b12-11+/t33-,34-/m0/s1
InChIKeyMXPUVZWUVGSGRT-COKBWNLUSA-N
XLogP4.88
TPSA108.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(methylamino)-N-[(2S,5S,11S,20S,23S,29S)-29-[[(2S)-2-(methylamino)propanoyl]amino]-4,10,22,28-tetraoxo-2,20-diphenyl-3,9,16,17,18,21,27,34,35,36-decazapentacyclo[32.2.1.116,19.05,9.023,27]octatriaconta-1(37),17,19(38),35-tetraen-11-yl]propanamide
CID 46830178
(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 71460133
N-(4-methylphenyl)-3-phenyl-2-(1H-pyrrol-1-yl)propanamide
CID 3795809
(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylimidazol-4-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15979755
(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 15979872
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768796
(2S)-1-(2-pyridin-2-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-2-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768874
Citrusin II
CID 85632472
2-[(2-Benzotriazol-1-yl-acetyl)-benzyl-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 654485
(2S)-1-(3-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 76314411
(2S)-1-(3-ethenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-ethenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 76325312

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768718) is (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is Cn1cccc1CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccn3C)cc2)cc1.
What is the InChIKey of (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is MXPUVZWUVGSGRT-COKBWNLUSA-N. The full InChI is InChI=1S/C38H42N6O4/c1-41-21-3-7-31(41)25-35(45)43-23-5-9-33(43)37(47)39-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)40-38(48)34-10-6-24-44(34)36(46)26-32-8-4-22-42(32)2/h3-4,7-8,11-22,33-34H,5-6,9-10,23-26H2,1-2H3,(H,39,47)(H,40,48)/b12-11+/t33-,34-/m0/s1.
What are the key properties of (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 646.79 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[2-(1-methylpyrrol-2-yl)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).