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

C40H39N7O4 — CID 53303216

IUPAC(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H39N7O4/c48-35(25-27-9-3-1-4-10-27)46-23-7-13-33(46)39(50)41-31-19-15-29(16-20-31)37-38(44-45-43-37)30-17-21-32(22-18-30)42-40(51)34-14-8-24-47(34)36(49)26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,50)(H,42,51)(H,43,44,45)/t33-,34-/m0/s1
InChIKeyLTSVJTNWOOAGTJ-HEVIKAOCSA-N
MW681.80 g/mol
LogP5.48
Rot. Bonds10

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

(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53303216) has the molecular formula C40H39N7O4 and a molecular weight of 681.80 g/mol. Its IUPAC name is (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID53303216
Molecular FormulaC40H39N7O4
Molecular Weight681.80 g/mol
Exact Mass681.31
IUPAC Name(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C40H39N7O4/c48-35(25-27-9-3-1-4-10-27)46-23-7-13-33(46)39(50)41-31-19-15-29(16-20-31)37-38(44-45-43-37)30-17-21-32(22-18-30)42-40(51)34-14-8-24-47(34)36(49)26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,50)(H,42,51)(H,43,44,45)/t33-,34-/m0/s1
InChIKeyLTSVJTNWOOAGTJ-HEVIKAOCSA-N
XLogP5.48
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.80
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-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-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide (CID 53303216) is (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2n[nH]nc2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LTSVJTNWOOAGTJ-HEVIKAOCSA-N. The full InChI is InChI=1S/C40H39N7O4/c48-35(25-27-9-3-1-4-10-27)46-23-7-13-33(46)39(50)41-31-19-15-29(16-20-31)37-38(44-45-43-37)30-17-21-32(22-18-30)42-40(51)34-14-8-24-47(34)36(49)26-28-11-5-2-6-12-28/h1-6,9-12,15-22,33-34H,7-8,13-14,23-26H2,(H,41,50)(H,42,51)(H,43,44,45)/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 681.80 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-phenylacetyl)-N-[4-[5-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-2H-triazol-4-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53303216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).