1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C41H40N6O6 — CID 123955458

IUPAC1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](O)c4ccccc4)cc3)n[nH]2)cc1)C1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-34(46)38(50)42-30-19-15-26(16-20-30)32-25-33(45-44-32)27-17-21-31(22-18-27)43-39(51)35-14-8-24-47(35)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,34-37,48-49H,7-8,13-14,23-24H2,(H,42,50)(H,43,51)(H,44,45)/t34-,35?,36+,37+/m0/s1
InChIKeyXCUKJCCHMYZQPK-MTTIGFEASA-N
MW712.81 g/mol
LogP5.07
Rot. Bonds10

About 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 123955458) has the molecular formula C41H40N6O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID123955458
Molecular FormulaC41H40N6O6
Molecular Weight712.81 g/mol
Exact Mass712.30
IUPAC Name1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](O)c4ccccc4)cc3)n[nH]2)cc1)C1CCCN1C(=O)[C@H](O)c1ccccc1
InChIInChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-34(46)38(50)42-30-19-15-26(16-20-30)32-25-33(45-44-32)27-17-21-31(22-18-27)43-39(51)35-14-8-24-47(35)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,34-37,48-49H,7-8,13-14,23-24H2,(H,42,50)(H,43,51)(H,44,45)/t34-,35?,36+,37+/m0/s1
InChIKeyXCUKJCCHMYZQPK-MTTIGFEASA-N
XLogP5.07
TPSA167.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 123955458) is 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](O)c4ccccc4)cc3)n[nH]2)cc1)C1CCCN1C(=O)[C@H](O)c1ccccc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is XCUKJCCHMYZQPK-MTTIGFEASA-N. The full InChI is InChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-34(46)38(50)42-30-19-15-26(16-20-30)32-25-33(45-44-32)27-17-21-31(22-18-27)43-39(51)35-14-8-24-47(35)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,34-37,48-49H,7-8,13-14,23-24H2,(H,42,50)(H,43,51)(H,44,45)/t34-,35?,36+,37+/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 712.81 g/mol, XLogP of 5.07, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123955458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).