(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide

C52H52N6O9S3 — CID 87971555

IUPAC(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C52H52N6O9S3/c59-40-13-19-56(43(62)25-31-16-22-68-28-31)47(40)50(65)53-37-7-1-34(2-8-37)46(35-3-9-38(10-4-35)54-51(66)48-41(60)14-20-57(48)44(63)26-32-17-23-69-29-32)36-5-11-39(12-6-36)55-52(67)49-42(61)15-21-58(49)45(64)27-33-18-24-70-30-33/h1-12,16-18,22-24,28-30,40-42,46-49,59-61H,13-15,19-21,25-27H2,(H,53,65)(H,54,66)(H,55,67)/t40?,41?,42?,46?,47-,48-,49-/m1/s1
InChIKeyXBUDWNVSVWURLS-ARBYMMHNSA-N
MW1001.22 g/mol
LogP5.48
Rot. Bonds15

About (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide

(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 87971555) has the molecular formula C52H52N6O9S3 and a molecular weight of 1001.22 g/mol. Its IUPAC name is (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide
PubChem CID87971555
Molecular FormulaC52H52N6O9S3
Molecular Weight1001.22 g/mol
Exact Mass1000.30
IUPAC Name(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1ccsc1
InChIInChI=1S/C52H52N6O9S3/c59-40-13-19-56(43(62)25-31-16-22-68-28-31)47(40)50(65)53-37-7-1-34(2-8-37)46(35-3-9-38(10-4-35)54-51(66)48-41(60)14-20-57(48)44(63)26-32-17-23-69-29-32)36-5-11-39(12-6-36)55-52(67)49-42(61)15-21-58(49)45(64)27-33-18-24-70-30-33/h1-12,16-18,22-24,28-30,40-42,46-49,59-61H,13-15,19-21,25-27H2,(H,53,65)(H,54,66)(H,55,67)/t40?,41?,42?,46?,47-,48-,49-/m1/s1
InChIKeyXBUDWNVSVWURLS-ARBYMMHNSA-N
XLogP5.48
TPSA208.92 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001001.22
LogP ≤ 55.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)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 (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide (CID 87971555) is (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)c2ccc(NC(=O)[C@H]3C(O)CCN3C(=O)Cc3ccsc3)cc2)cc1)[C@H]1C(O)CCN1C(=O)Cc1ccsc1.
What is the InChIKey of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is XBUDWNVSVWURLS-ARBYMMHNSA-N. The full InChI is InChI=1S/C52H52N6O9S3/c59-40-13-19-56(43(62)25-31-16-22-68-28-31)47(40)50(65)53-37-7-1-34(2-8-37)46(35-3-9-38(10-4-35)54-51(66)48-41(60)14-20-57(48)44(63)26-32-17-23-69-29-32)36-5-11-39(12-6-36)55-52(67)49-42(61)15-21-58(49)45(64)27-33-18-24-70-30-33/h1-12,16-18,22-24,28-30,40-42,46-49,59-61H,13-15,19-21,25-27H2,(H,53,65)(H,54,66)(H,55,67)/t40?,41?,42?,46?,47-,48-,49-/m1/s1.
What are the key properties of (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide?
(2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 1001.22 g/mol, XLogP of 5.48, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[bis[4-[[(2R)-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]phenyl]-3-hydroxy-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 87971555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).