(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

C39H37N3O4S — CID 10627949

IUPAC(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNC(=O)c2cccnc2)cc1
InChIInChI=1S/C39H37N3O4S/c1-45-35-21-19-29(20-22-35)28-46-38(44)42-27-36(24-34(42)26-41-37(43)30-12-11-23-40-25-30)47-39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-23,25,34,36H,24,26-28H2,1H3,(H,41,43)/t34-,36-/m0/s1
InChIKeyMREXUVCTBBGQIQ-GIWKVKTRSA-N
MW643.81 g/mol
LogP7.32
Rot. Bonds11

About (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate

(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (PubChem CID 10627949) has the molecular formula C39H37N3O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
PubChem CID10627949
Molecular FormulaC39H37N3O4S
Molecular Weight643.81 g/mol
Exact Mass643.25
IUPAC Name(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNC(=O)c2cccnc2)cc1
InChIInChI=1S/C39H37N3O4S/c1-45-35-21-19-29(20-22-35)28-46-38(44)42-27-36(24-34(42)26-41-37(43)30-12-11-23-40-25-30)47-39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-23,25,34,36H,24,26-28H2,1H3,(H,41,43)/t34-,36-/m0/s1
InChIKeyMREXUVCTBBGQIQ-GIWKVKTRSA-N
XLogP7.32
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10675711
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 69432363
N-[2-[(4-methoxyphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 4238549
prop-2-enyl (2S,4S)-2-[(pyrrolidine-1-carbothioylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 11592252
(4-nitrophenyl)methyl (2S,4S)-2-carbamoyl-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 57277448
N-[(4-phenylmethoxyphenyl)methyl]pyridine-3-carboxamide
CID 23130542
N-[2-hydroxy-3-[(4-methoxyphenyl)methoxy]propyl]pyridine-3-carboxamide
CID 51094308
N-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925861
(2S,3S)-3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-tritylsulfanylpyrrolidin-2-yl]methylamino]pentanoic acid
CID 67754471
N-[[4-[4-[2-(4-methoxyphenyl)ethylcarbamoyl]-1-methylpyrrolidin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 110089023

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate (CID 10627949) is (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is COc1ccc(COC(=O)N2C[C@@H](SC(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2CNC(=O)c2cccnc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
The InChIKey is MREXUVCTBBGQIQ-GIWKVKTRSA-N. The full InChI is InChI=1S/C39H37N3O4S/c1-45-35-21-19-29(20-22-35)28-46-38(44)42-27-36(24-34(42)26-41-37(43)30-12-11-23-40-25-30)47-39(31-13-5-2-6-14-31,32-15-7-3-8-16-32)33-17-9-4-10-18-33/h2-23,25,34,36H,24,26-28H2,1H3,(H,41,43)/t34-,36-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate has a molecular weight of 643.81 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10627949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).