(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C34H38N4O4S4 — CID 102587244

IUPAC(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cn([C@@H]6C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C6)nn5)s4)s3)s2)s1
InChIInChI=1S/C34H38N4O4S4/c1-5-6-7-8-9-22-10-11-26(43-22)27-14-15-30(45-27)31-17-16-29(46-31)28-13-12-25(44-28)23-20-38(36-35-23)21-18-24(32(39)40)37(19-21)33(41)42-34(2,3)4/h10-17,20-21,24H,5-9,18-19H2,1-4H3,(H,39,40)/t21-,24-/m1/s1
InChIKeyLZCKJYHGBVNQNV-ZJSXRUAMSA-N
MW694.97 g/mol
LogP9.95
Rot. Bonds11

About (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 102587244) has the molecular formula C34H38N4O4S4 and a molecular weight of 694.97 g/mol. Its IUPAC name is (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID102587244
Molecular FormulaC34H38N4O4S4
Molecular Weight694.97 g/mol
Exact Mass694.18
IUPAC Name(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cn([C@@H]6C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C6)nn5)s4)s3)s2)s1
InChIInChI=1S/C34H38N4O4S4/c1-5-6-7-8-9-22-10-11-26(43-22)27-14-15-30(45-27)31-17-16-29(46-31)28-13-12-25(44-28)23-20-38(36-35-23)21-18-24(32(39)40)37(19-21)33(41)42-34(2,3)4/h10-17,20-21,24H,5-9,18-19H2,1-4H3,(H,39,40)/t21-,24-/m1/s1
InChIKeyLZCKJYHGBVNQNV-ZJSXRUAMSA-N
XLogP9.95
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.97
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid 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,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 102587244) is (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5cn([C@@H]6C[C@H](C(=O)O)N(C(=O)OC(C)(C)C)C6)nn5)s4)s3)s2)s1.
What is the InChIKey of (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LZCKJYHGBVNQNV-ZJSXRUAMSA-N. The full InChI is InChI=1S/C34H38N4O4S4/c1-5-6-7-8-9-22-10-11-26(43-22)27-14-15-30(45-27)31-17-16-29(46-31)28-13-12-25(44-28)23-20-38(36-35-23)21-18-24(32(39)40)37(19-21)33(41)42-34(2,3)4/h10-17,20-21,24H,5-9,18-19H2,1-4H3,(H,39,40)/t21-,24-/m1/s1.
What are the key properties of (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 694.97 g/mol, XLogP of 9.95, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-[4-[5-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102587244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).