trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate

C48H42N2O5 — CID 175747666

IUPACtrityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C48H42N2O5/c51-45(43(32-34-18-5-1-6-19-34)49-47(53)54-33-42-40-28-15-13-26-38(40)39-27-14-16-29-41(39)42)50-31-17-30-44(50)46(52)55-48(35-20-7-2-8-21-35,36-22-9-3-10-23-36)37-24-11-4-12-25-37/h1-16,18-29,42-44H,17,30-33H2,(H,49,53)/t43-,44-/m0/s1
InChIKeySUNIARVBPXBKHM-CXNSMIOJSA-N
MW726.87 g/mol
LogP8.66
Rot. Bonds11

About trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate

trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 175747666) has the molecular formula C48H42N2O5 and a molecular weight of 726.87 g/mol. Its IUPAC name is trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametrityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID175747666
Molecular FormulaC48H42N2O5
Molecular Weight726.87 g/mol
Exact Mass726.31
IUPAC Nametrityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C48H42N2O5/c51-45(43(32-34-18-5-1-6-19-34)49-47(53)54-33-42-40-28-15-13-26-38(40)39-27-14-16-29-41(39)42)50-31-17-30-44(50)46(52)55-48(35-20-7-2-8-21-35,36-22-9-3-10-23-36)37-24-11-4-12-25-37/h1-16,18-29,42-44H,17,30-33H2,(H,49,53)/t43-,44-/m0/s1
InChIKeySUNIARVBPXBKHM-CXNSMIOJSA-N
XLogP8.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
(2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 146680013
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 10996305
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
benzyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58683515
benzyl N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 59188244
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
CID 58843892
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740

Frequently Asked Questions

What is the IUPAC name of trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate (CID 175747666) is trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate is O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is SUNIARVBPXBKHM-CXNSMIOJSA-N. The full InChI is InChI=1S/C48H42N2O5/c51-45(43(32-34-18-5-1-6-19-34)49-47(53)54-33-42-40-28-15-13-26-38(40)39-27-14-16-29-41(39)42)50-31-17-30-44(50)46(52)55-48(35-20-7-2-8-21-35,36-22-9-3-10-23-36)37-24-11-4-12-25-37/h1-16,18-29,42-44H,17,30-33H2,(H,49,53)/t43-,44-/m0/s1.
What are the key properties of trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate?
trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 726.87 g/mol, XLogP of 8.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trityl (2S)-1-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 175747666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).