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

C41H40N6O6 — CID 123866116

IUPAC(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc[nH]c2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](O)c3ccccc3)cc2)cc1)C1CCCN1C(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-32(46)38(50)44-30-19-15-26(16-20-30)34-35(43-25-42-34)27-17-21-31(22-18-27)45-39(51)33-14-8-24-47(33)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,32-33,36-37,48-49H,7-8,13-14,23-24H2,(H,42,43)(H,44,50)(H,45,51)/t32-,33?,36-,37-/m0/s1
InChIKeyDBTANJDPMXDGCJ-XAQXOBERSA-N
MW712.81 g/mol
LogP5.07
Rot. Bonds10

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

(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 123866116) has the molecular formula C41H40N6O6 and a molecular weight of 712.81 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide
PubChem CID123866116
Molecular FormulaC41H40N6O6
Molecular Weight712.81 g/mol
Exact Mass712.30
IUPAC Name(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc[nH]c2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](O)c3ccccc3)cc2)cc1)C1CCCN1C(=O)[C@@H](O)c1ccccc1
InChIInChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-32(46)38(50)44-30-19-15-26(16-20-30)34-35(43-25-42-34)27-17-21-31(22-18-27)45-39(51)33-14-8-24-47(33)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,32-33,36-37,48-49H,7-8,13-14,23-24H2,(H,42,43)(H,44,50)(H,45,51)/t32-,33?,36-,37-/m0/s1
InChIKeyDBTANJDPMXDGCJ-XAQXOBERSA-N
XLogP5.07
TPSA167.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.81
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-oxo-2-phenylacetyl)-N-[4-[4-[4-[[1-(2-oxo-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76815401
1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[3-[4-[[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 123955458
1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 59450004
1-(2-methoxy-2-phenylacetyl)-N-[4-[5-[4-[[1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 78042911
(2R)-1-N-(4-fluorophenyl)-2-N-phenylpyrrolidine-1,2-dicarboxamide
CID 1445832
(2S)-1-[(2S)-2-aminopropanoyl]-N-phenylpyrrolidine-2-carboxamide
CID 22809937
2-N-(4-fluorophenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814809
(2S)-2-(phenylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 69195937
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[4-[[(2S)-1-[3-(iodomethyl)-5-methoxyisoquinoline-1-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 89397571
2-[[4-(2-methylsulfanylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 22181596

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 123866116) is (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-c2nc[nH]c2-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](O)c3ccccc3)cc2)cc1)C1CCCN1C(=O)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DBTANJDPMXDGCJ-XAQXOBERSA-N. The full InChI is InChI=1S/C41H40N6O6/c48-36(28-9-3-1-4-10-28)40(52)46-23-7-13-32(46)38(50)44-30-19-15-26(16-20-30)34-35(43-25-42-34)27-17-21-31(22-18-27)45-39(51)33-14-8-24-47(33)41(53)37(49)29-11-5-2-6-12-29/h1-6,9-12,15-22,25,32-33,36-37,48-49H,7-8,13-14,23-24H2,(H,42,43)(H,44,50)(H,45,51)/t32-,33?,36-,37-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 712.81 g/mol, XLogP of 5.07, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[4-[[1-[(2S)-2-hydroxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-imidazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123866116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).