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

C44H38N6O4 — CID 58768659

IUPAC(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nccc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C44H38N6O4/c51-41(37-11-5-27-49(37)43(53)39-35-9-3-1-7-31(35)23-25-45-39)47-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)48-42(52)38-12-6-28-50(38)44(54)40-36-10-4-2-8-32(36)24-26-46-40/h1-4,7-10,13-26,37-38H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t37-,38-/m0/s1
InChIKeyCXZBAGFAUIFPTG-RLRMOUQWSA-N
MW714.83 g/mol
LogP7.44
Rot. Bonds8

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

(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768659) has the molecular formula C44H38N6O4 and a molecular weight of 714.83 g/mol. Its IUPAC name is (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768659
Molecular FormulaC44H38N6O4
Molecular Weight714.83 g/mol
Exact Mass714.30
IUPAC Name(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nccc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)c1nccc2ccccc12
InChIInChI=1S/C44H38N6O4/c51-41(37-11-5-27-49(37)43(53)39-35-9-3-1-7-31(35)23-25-45-39)47-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)48-42(52)38-12-6-28-50(38)44(54)40-36-10-4-2-8-32(36)24-26-46-40/h1-4,7-10,13-26,37-38H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t37-,38-/m0/s1
InChIKeyCXZBAGFAUIFPTG-RLRMOUQWSA-N
XLogP7.44
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.83
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768659) is (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nccc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)c1nccc2ccccc12.
What is the InChIKey of (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CXZBAGFAUIFPTG-RLRMOUQWSA-N. The full InChI is InChI=1S/C44H38N6O4/c51-41(37-11-5-27-49(37)43(53)39-35-9-3-1-7-31(35)23-25-45-39)47-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)48-42(52)38-12-6-28-50(38)44(54)40-36-10-4-2-8-32(36)24-26-46-40/h1-4,7-10,13-26,37-38H,5-6,11-12,27-28H2,(H,47,51)(H,48,52)/b14-13+/t37-,38-/m0/s1.
What are the key properties of (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 714.83 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(isoquinoline-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).