[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate

C41H39NO7 — CID 97294827

IUPAC[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
SMILESCOc1ccc(C(OC[C@@H](COC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39NO7/c1-28(43)47-25-32(42-40(44)48-27-39-37-15-9-7-13-35(37)36-14-8-10-16-38(36)39)26-49-41(29-11-5-4-6-12-29,30-17-21-33(45-2)22-18-30)31-19-23-34(46-3)24-20-31/h4-24,32,39H,25-27H2,1-3H3,(H,42,44)/t32-/m1/s1
InChIKeyHFUWFTWNAOPHFY-JGCGQSQUSA-N
MW657.76 g/mol
LogP7.48
Rot. Bonds13

About [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate

[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate (PubChem CID 97294827) has the molecular formula C41H39NO7 and a molecular weight of 657.76 g/mol. Its IUPAC name is [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
PubChem CID97294827
Molecular FormulaC41H39NO7
Molecular Weight657.76 g/mol
Exact Mass657.27
IUPAC Name[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
SMILESCOc1ccc(C(OC[C@@H](COC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C41H39NO7/c1-28(43)47-25-32(42-40(44)48-27-39-37-15-9-7-13-35(37)36-14-8-10-16-38(36)39)26-49-41(29-11-5-4-6-12-29,30-17-21-33(45-2)22-18-30)31-19-23-34(46-3)24-20-31/h4-24,32,39H,25-27H2,1-3H3,(H,42,44)/t32-/m1/s1
InChIKeyHFUWFTWNAOPHFY-JGCGQSQUSA-N
XLogP7.48
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.76
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 11377796
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 166550126
2-[[(2S,3R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetic acid
CID 101006189
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
(2S)-3-acetyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7018824
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
bis(9H-fluoren-9-ylmethyl) 2-[[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]carbamoyl]piperazine-1,4-dicarboxylate
CID 167387131
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
(2S,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 2762365
bis(4-methylphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoate
CID 51341199

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate?
The IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate (CID 97294827) is [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate.
What is the SMILES notation for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate?
The canonical SMILES for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate is COc1ccc(C(OC[C@@H](COC(C)=O)NC(=O)OCC2c3ccccc3-c3ccccc32)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate?
The InChIKey is HFUWFTWNAOPHFY-JGCGQSQUSA-N. The full InChI is InChI=1S/C41H39NO7/c1-28(43)47-25-32(42-40(44)48-27-39-37-15-9-7-13-35(37)36-14-8-10-16-38(36)39)26-49-41(29-11-5-4-6-12-29,30-17-21-33(45-2)22-18-30)31-19-23-34(46-3)24-20-31/h4-24,32,39H,25-27H2,1-3H3,(H,42,44)/t32-/m1/s1.
What are the key properties of [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate?
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate has a molecular weight of 657.76 g/mol, XLogP of 7.48, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate is sourced from PubChem (CID 97294827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).