(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide

C41H44N4O4 — CID 71520888

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C41H44N4O4/c1-41(2,31-17-21-33(22-18-31)42-39(48)35-15-9-25-44(35)37(46)27-29-11-5-3-6-12-29)32-19-23-34(24-20-32)43-40(49)36-16-10-26-45(36)38(47)28-30-13-7-4-8-14-30/h3-8,11-14,17-24,35-36H,9-10,15-16,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-/m0/s1
InChIKeySTJMYSKNZOIHRT-ZPGRZCPFSA-N
MW656.83 g/mol
LogP6.36
Rot. Bonds10

About (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71520888) has the molecular formula C41H44N4O4 and a molecular weight of 656.83 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71520888
Molecular FormulaC41H44N4O4
Molecular Weight656.83 g/mol
Exact Mass656.34
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide
SMILESCC(C)(c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1
InChIInChI=1S/C41H44N4O4/c1-41(2,31-17-21-33(22-18-31)42-39(48)35-15-9-25-44(35)37(46)27-29-11-5-3-6-12-29)32-19-23-34(24-20-32)43-40(49)36-16-10-26-45(36)38(47)28-30-13-7-4-8-14-30/h3-8,11-14,17-24,35-36H,9-10,15-16,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-/m0/s1
InChIKeySTJMYSKNZOIHRT-ZPGRZCPFSA-N
XLogP6.36
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.83
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide (CID 71520888) is (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide is CC(C)(c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is STJMYSKNZOIHRT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H44N4O4/c1-41(2,31-17-21-33(22-18-31)42-39(48)35-15-9-25-44(35)37(46)27-29-11-5-3-6-12-29)32-19-23-34(24-20-32)43-40(49)36-16-10-26-45(36)38(47)28-30-13-7-4-8-14-30/h3-8,11-14,17-24,35-36H,9-10,15-16,25-28H2,1-2H3,(H,42,48)(H,43,49)/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 656.83 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]propan-2-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71520888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).