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

C50H56N6O6 — CID 73355066

IUPAC(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1
InChIInChI=1S/C50H56N6O6/c57-41-25-31-53(32-26-41)45(37-9-3-1-4-10-37)49(61)55-29-7-13-43(55)47(59)51-39-21-17-35(18-22-39)15-16-36-19-23-40(24-20-36)52-48(60)44-14-8-30-56(44)50(62)46(38-11-5-2-6-12-38)54-33-27-42(58)28-34-54/h1-6,9-12,17-24,41-46,57-58H,7-8,13-14,25-34H2,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1
InChIKeyCZOTYBGWJYHJHE-CCJNPDPQSA-N
MW837.03 g/mol
LogP5.34
Rot. Bonds10

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

(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 73355066) has the molecular formula C50H56N6O6 and a molecular weight of 837.03 g/mol. Its IUPAC name is (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID73355066
Molecular FormulaC50H56N6O6
Molecular Weight837.03 g/mol
Exact Mass836.43
IUPAC Name(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1
InChIInChI=1S/C50H56N6O6/c57-41-25-31-53(32-26-41)45(37-9-3-1-4-10-37)49(61)55-29-7-13-43(55)47(59)51-39-21-17-35(18-22-39)15-16-36-19-23-40(24-20-36)52-48(60)44-14-8-30-56(44)50(62)46(38-11-5-2-6-12-38)54-33-27-42(58)28-34-54/h1-6,9-12,17-24,41-46,57-58H,7-8,13-14,25-34H2,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1
InChIKeyCZOTYBGWJYHJHE-CCJNPDPQSA-N
XLogP5.34
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 73355066) is (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)C(c3ccccc3)N3CCC(O)CC3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CCC(O)CC1.
What is the InChIKey of (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CZOTYBGWJYHJHE-CCJNPDPQSA-N. The full InChI is InChI=1S/C50H56N6O6/c57-41-25-31-53(32-26-41)45(37-9-3-1-4-10-37)49(61)55-29-7-13-43(55)47(59)51-39-21-17-35(18-22-39)15-16-36-19-23-40(24-20-36)52-48(60)44-14-8-30-56(44)50(62)46(38-11-5-2-6-12-38)54-33-27-42(58)28-34-54/h1-6,9-12,17-24,41-46,57-58H,7-8,13-14,25-34H2,(H,51,59)(H,52,60)/t43-,44-,45?,46?/m0/s1.
What are the key properties of (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 837.03 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-hydroxypiperidin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73355066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).