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

C41H40N6O4 — CID 53303349

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(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)Cc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H40N6O4/c48-38(25-28-9-3-1-4-10-28)46-23-7-13-36(46)40(50)42-32-19-15-30(16-20-32)34-27-35(45-44-34)31-17-21-33(22-18-31)43-41(51)37-14-8-24-47(37)39(49)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,36-37H,7-8,13-14,23-26H2,(H,42,50)(H,43,51)(H,44,45)/t36-,37-/m0/s1
InChIKeyOUQSBYSKOZGHGS-BCRBLDSWSA-N
MW680.81 g/mol
LogP6.09
Rot. Bonds10

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

(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53303349) has the molecular formula C41H40N6O4 and a molecular weight of 680.81 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53303349
Molecular FormulaC41H40N6O4
Molecular Weight680.81 g/mol
Exact Mass680.31
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(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)Cc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C41H40N6O4/c48-38(25-28-9-3-1-4-10-28)46-23-7-13-36(46)40(50)42-32-19-15-30(16-20-32)34-27-35(45-44-34)31-17-21-33(22-18-31)43-41(51)37-14-8-24-47(37)39(49)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,36-37H,7-8,13-14,23-26H2,(H,42,50)(H,43,51)(H,44,45)/t36-,37-/m0/s1
InChIKeyOUQSBYSKOZGHGS-BCRBLDSWSA-N
XLogP6.09
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53303349) is (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(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)Cc4ccccc4)cc3)[nH]n2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is OUQSBYSKOZGHGS-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H40N6O4/c48-38(25-28-9-3-1-4-10-28)46-23-7-13-36(46)40(50)42-32-19-15-30(16-20-32)34-27-35(45-44-34)31-17-21-33(22-18-31)43-41(51)37-14-8-24-47(37)39(49)26-29-11-5-2-6-12-29/h1-6,9-12,15-22,27,36-37H,7-8,13-14,23-26H2,(H,42,50)(H,43,51)(H,44,45)/t36-,37-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 680.81 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53303349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).