(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide

C41H35ClN6O4 — CID 129159180

IUPAC(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nc(Cl)cc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C41H35ClN6O4/c42-36-25-30-7-1-2-8-33(30)38(46-36)41(52)48-23-5-10-35(48)40(51)45-32-19-15-28(16-20-32)12-11-27-13-17-31(18-14-27)44-39(50)34-9-4-22-47(34)37(49)24-29-6-3-21-43-26-29/h1-3,6-8,13-21,25-26,34-35H,4-5,9-10,22-24H2,(H,44,50)(H,45,51)/t34-,35-/m0/s1
InChIKeyKTZANHANBVUKJJ-PXLJZGITSA-N
MW711.22 g/mol
LogP6.10
Rot. Bonds7

About (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 129159180) has the molecular formula C41H35ClN6O4 and a molecular weight of 711.22 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID129159180
Molecular FormulaC41H35ClN6O4
Molecular Weight711.22 g/mol
Exact Mass710.24
IUPAC Name(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nc(Cl)cc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C41H35ClN6O4/c42-36-25-30-7-1-2-8-33(30)38(46-36)41(52)48-23-5-10-35(48)40(51)45-32-19-15-28(16-20-32)12-11-27-13-17-31(18-14-27)44-39(50)34-9-4-22-47(34)37(49)24-29-6-3-21-43-26-29/h1-3,6-8,13-21,25-26,34-35H,4-5,9-10,22-24H2,(H,44,50)(H,45,51)/t34-,35-/m0/s1
InChIKeyKTZANHANBVUKJJ-PXLJZGITSA-N
XLogP6.10
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.22
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-cyclopropylacetyl)pyrrolidine-2-carboxamide
CID 129159177
(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)-N-[4-[2-[4-[[(2S)-1-(3-chloro-6-methoxyisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
CID 129159159
(2S)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 90809910
(2S)-N-[4-[2-[4-[(2-cyclopropylacetyl)amino]phenyl]ethynyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 129159143
1-[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidin-2-yl]ethanone
CID 90179006
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]cyclohexa-1,3-dien-1-yl]pyrrolidine-2-carboxamide
CID 70896515
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
(2S)-1-(2-phenylacetyl)-N-[4-[6-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66833562
N-(4-methoxyphenyl)-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 55965959
(2S)-1-N-phenyl-2-N-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 95347813
(2S)-1-(3,4-dichlorobenzoyl)-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 51937768
[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate
CID 59266674

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide (CID 129159180) is (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3nc(Cl)cc4ccccc34)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1.
What is the InChIKey of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is KTZANHANBVUKJJ-PXLJZGITSA-N. The full InChI is InChI=1S/C41H35ClN6O4/c42-36-25-30-7-1-2-8-33(30)38(46-36)41(52)48-23-5-10-35(48)40(51)45-32-19-15-28(16-20-32)12-11-27-13-17-31(18-14-27)44-39(50)34-9-4-22-47(34)37(49)24-29-6-3-21-43-26-29/h1-3,6-8,13-21,25-26,34-35H,4-5,9-10,22-24H2,(H,44,50)(H,45,51)/t34-,35-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 711.22 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[4-[[(2S)-1-(3-chloroisoquinoline-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 129159180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).