(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid

C41H38N2O5 — CID 102389959

IUPAC(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(NC[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O5/c1-47-32-22-20-31(21-23-32)41(29-12-4-2-5-13-29,30-14-6-3-7-15-30)42-25-28-24-38(39(44)45)43(26-28)40(46)48-27-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,28,37-38,42H,24-27H2,1H3,(H,44,45)/t28-,38-/m0/s1
InChIKeyKMSHWHKAAGYURI-SNFDCCKOSA-N
MW638.76 g/mol
LogP7.30
Rot. Bonds10

About (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid

(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 102389959) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
PubChem CID102389959
Molecular FormulaC41H38N2O5
Molecular Weight638.76 g/mol
Exact Mass638.28
IUPAC Name(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(NC[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H38N2O5/c1-47-32-22-20-31(21-23-32)41(29-12-4-2-5-13-29,30-14-6-3-7-15-30)42-25-28-24-38(39(44)45)43(26-28)40(46)48-27-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,28,37-38,42H,24-27H2,1H3,(H,44,45)/t28-,38-/m0/s1
InChIKeyKMSHWHKAAGYURI-SNFDCCKOSA-N
XLogP7.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-methoxycarbonylphenoxy)pyrrolidine-2-carboxylic acid
CID 171141691
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 17040151
(2S)-4-aminooxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 167431338
bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
CID 167387131
1-O-(9H-fluoren-9-ylmethyl) 2-O-methyl (2S)-aziridine-1,2-dicarboxylate
CID 146517519
(2S,4R)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98041208
(1S,2S,5R,6R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-6-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 102389956
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methoxypiperidine-2-carboxylic acid
CID 146080993
4-cyclobutyloxy-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 171576184

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid (CID 102389959) is (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(NC[C@@H]2C[C@@H](C(=O)O)N(C(=O)OCC3c4ccccc4-c4ccccc43)C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KMSHWHKAAGYURI-SNFDCCKOSA-N. The full InChI is InChI=1S/C41H38N2O5/c1-47-32-22-20-31(21-23-32)41(29-12-4-2-5-13-29,30-14-6-3-7-15-30)42-25-28-24-38(39(44)45)43(26-28)40(46)48-27-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h2-23,28,37-38,42H,24-27H2,1H3,(H,44,45)/t28-,38-/m0/s1.
What are the key properties of (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 638.76 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[[(4-methoxyphenyl)-diphenylmethyl]amino]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102389959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).