9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate

C48H45N3O6 — CID 22976125

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate
SMILESCNC(=O)CC[C@@H](C(=O)Nc1cc(OC)ccc1OC)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H45N3O6/c1-49-45(52)30-28-43(46(53)50-42-31-36(55-2)27-29-44(42)56-3)51(47(54)57-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)48(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-27,29,31,41,43H,28,30,32H2,1-3H3,(H,49,52)(H,50,53)/t43-/m0/s1
InChIKeyDFAHPEOVYWGEQL-QLKFWGTOSA-N
MW759.90 g/mol
LogP8.78
Rot. Bonds14

About 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate (PubChem CID 22976125) has the molecular formula C48H45N3O6 and a molecular weight of 759.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate
PubChem CID22976125
Molecular FormulaC48H45N3O6
Molecular Weight759.90 g/mol
Exact Mass759.33
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate
SMILESCNC(=O)CC[C@@H](C(=O)Nc1cc(OC)ccc1OC)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C48H45N3O6/c1-49-45(52)30-28-43(46(53)50-42-31-36(55-2)27-29-44(42)56-3)51(47(54)57-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)48(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-27,29,31,41,43H,28,30,32H2,1-3H3,(H,49,52)(H,50,53)/t43-/m0/s1
InChIKeyDFAHPEOVYWGEQL-QLKFWGTOSA-N
XLogP8.78
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.90
LogP ≤ 58.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(trityl)amino]-5-oxopentanoyl]amino]propanoate
CID 175124197
(2S)-2-[tert-butyl(9H-fluoren-9-ylmethoxycarbonyl)amino]pentanedioic acid
CID 129110739
9H-fluoren-9-ylmethyl 2-amino-2-(2,4-dimethoxyphenyl)-2-phenylacetate
CID 141038963
2-[[1-benzhydryloxy-1-(4-methoxyphenyl)ethyl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 70150153
2-[9H-fluoren-9-ylmethoxycarbonyl(trifluoromethyl)amino]propanoic acid
CID 155888114
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189
tert-butyl 2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[4-methoxy-3-(methylcarbamoyl)phenyl]butanoate
CID 155695472
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
3-amino-N-(2,5-dimethoxyphenyl)-3-phenylpropanamide
CID 43822665
N-(2,5-dimethoxyphenyl)-2-(4-phenoxyanilino)propanamide
CID 55362447
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate (CID 22976125) is 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate is CNC(=O)CC[C@@H](C(=O)Nc1cc(OC)ccc1OC)N(C(=O)OCC1c2ccccc2-c2ccccc21)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate?
The InChIKey is DFAHPEOVYWGEQL-QLKFWGTOSA-N. The full InChI is InChI=1S/C48H45N3O6/c1-49-45(52)30-28-43(46(53)50-42-31-36(55-2)27-29-44(42)56-3)51(47(54)57-32-41-39-25-15-13-23-37(39)38-24-14-16-26-40(38)41)48(33-17-7-4-8-18-33,34-19-9-5-10-20-34)35-21-11-6-12-22-35/h4-27,29,31,41,43H,28,30,32H2,1-3H3,(H,49,52)(H,50,53)/t43-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate has a molecular weight of 759.90 g/mol, XLogP of 8.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-(2,5-dimethoxyanilino)-5-(methylamino)-1,5-dioxopentan-2-yl]-N-tritylcarbamate is sourced from PubChem (CID 22976125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).