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

C42H42N6O4 — CID 58533055

IUPAC(2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52)/t36-,37-/m0/s1
InChIKeyJKYZMRPDAOZGDB-BCRBLDSWSA-N
MW694.84 g/mol
LogP6.10
Rot. Bonds10

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

(2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58533055) has the molecular formula C42H42N6O4 and a molecular weight of 694.84 g/mol. Its IUPAC name is (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID58533055
Molecular FormulaC42H42N6O4
Molecular Weight694.84 g/mol
Exact Mass694.33
IUPAC Name(2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52)/t36-,37-/m0/s1
InChIKeyJKYZMRPDAOZGDB-BCRBLDSWSA-N
XLogP6.10
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58533055) is (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is Cn1nc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is JKYZMRPDAOZGDB-BCRBLDSWSA-N. The full InChI is InChI=1S/C42H42N6O4/c1-46-38(32-18-22-34(23-19-32)44-42(52)37-15-9-25-48(37)40(50)27-30-12-6-3-7-13-30)28-35(45-46)31-16-20-33(21-17-31)43-41(51)36-14-8-24-47(36)39(49)26-29-10-4-2-5-11-29/h2-7,10-13,16-23,28,36-37H,8-9,14-15,24-27H2,1H3,(H,43,51)(H,44,52)/t36-,37-/m0/s1.
What are the key properties of (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 694.84 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[1-methyl-3-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]pyrazol-5-yl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58533055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).