(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C48H52N6O6 — CID 71727870

IUPAC(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-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)N3CC[C@H](O)C3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C48H52N6O6/c55-39-25-29-51(31-39)43(35-9-3-1-4-10-35)47(59)53-27-7-13-41(53)45(57)49-37-21-17-33(18-22-37)15-16-34-19-23-38(24-20-34)50-46(58)42-14-8-28-54(42)48(60)44(36-11-5-2-6-12-36)52-30-26-40(56)32-52/h1-6,9-12,17-24,39-44,55-56H,7-8,13-14,25-32H2,(H,49,57)(H,50,58)/t39-,40-,41-,42-,43?,44?/m0/s1
InChIKeyCSZGHJKAJRBFBC-UVRLMUOCSA-N
MW808.98 g/mol
LogP4.56
Rot. Bonds10

About (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71727870) has the molecular formula C48H52N6O6 and a molecular weight of 808.98 g/mol. Its IUPAC name is (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71727870
Molecular FormulaC48H52N6O6
Molecular Weight808.98 g/mol
Exact Mass808.39
IUPAC Name(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-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)N3CC[C@H](O)C3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C48H52N6O6/c55-39-25-29-51(31-39)43(35-9-3-1-4-10-35)47(59)53-27-7-13-41(53)45(57)49-37-21-17-33(18-22-37)15-16-34-19-23-38(24-20-34)50-46(58)42-14-8-28-54(42)48(60)44(36-11-5-2-6-12-36)52-30-26-40(56)32-52/h1-6,9-12,17-24,39-44,55-56H,7-8,13-14,25-32H2,(H,49,57)(H,50,58)/t39-,40-,41-,42-,43?,44?/m0/s1
InChIKeyCSZGHJKAJRBFBC-UVRLMUOCSA-N
XLogP4.56
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.98
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 71727870) is (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-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)N3CC[C@H](O)C3)cc2)cc1)[C@@H]1CCCN1C(=O)C(c1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is CSZGHJKAJRBFBC-UVRLMUOCSA-N. The full InChI is InChI=1S/C48H52N6O6/c55-39-25-29-51(31-39)43(35-9-3-1-4-10-35)47(59)53-27-7-13-41(53)45(57)49-37-21-17-33(18-22-37)15-16-34-19-23-38(24-20-34)50-46(58)42-14-8-28-54(42)48(60)44(36-11-5-2-6-12-36)52-30-26-40(56)32-52/h1-6,9-12,17-24,39-44,55-56H,7-8,13-14,25-32H2,(H,49,57)(H,50,58)/t39-,40-,41-,42-,43?,44?/m0/s1.
What are the key properties of (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 808.98 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71727870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).