9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate

C52H55N2O10PS — CID 118318195

IUPAC9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOCC(C)OP(=S)(OC)OCc1cccc(CNC(=O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C52H55N2O10PS/c1-36(32-57-2)64-65(66,60-5)63-33-38-15-13-14-37(30-38)31-53-50(55)49(54-51(56)61-34-48-46-20-11-9-18-44(46)45-19-10-12-21-47(45)48)35-62-52(39-16-7-6-8-17-39,40-22-26-42(58-3)27-23-40)41-24-28-43(59-4)29-25-41/h6-30,36,48-49H,31-35H2,1-5H3,(H,53,55)(H,54,56)
InChIKeyRJKHYZPQGDONLS-UHFFFAOYSA-N
MW931.06 g/mol
LogP9.68
Rot. Bonds22

About 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 118318195) has the molecular formula C52H55N2O10PS and a molecular weight of 931.06 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID118318195
Molecular FormulaC52H55N2O10PS
Molecular Weight931.06 g/mol
Exact Mass930.33
IUPAC Name9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate
SMILESCOCC(C)OP(=S)(OC)OCc1cccc(CNC(=O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C52H55N2O10PS/c1-36(32-57-2)64-65(66,60-5)63-33-38-15-13-14-37(30-38)31-53-50(55)49(54-51(56)61-34-48-46-20-11-9-18-44(46)45-19-10-12-21-47(45)48)35-62-52(39-16-7-6-8-17-39,40-22-26-42(58-3)27-23-40)41-24-28-43(59-4)29-25-41/h6-30,36,48-49H,31-35H2,1-5H3,(H,53,55)(H,54,56)
InChIKeyRJKHYZPQGDONLS-UHFFFAOYSA-N
XLogP9.68
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.06
LogP ≤ 59.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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
[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propyl] acetate
CID 97294827
9H-fluoren-9-ylmethyl N-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 166550126
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
trityl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoyl]amino]acetate
CID 175747686
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)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]propanoic acid
CID 172529849
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate (CID 118318195) is 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate is COCC(C)OP(=S)(OC)OCc1cccc(CNC(=O)C(COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is RJKHYZPQGDONLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N2O10PS/c1-36(32-57-2)64-65(66,60-5)63-33-38-15-13-14-37(30-38)31-53-50(55)49(54-51(56)61-34-48-46-20-11-9-18-44(46)45-19-10-12-21-47(45)48)35-62-52(39-16-7-6-8-17-39,40-22-26-42(58-3)27-23-40)41-24-28-43(59-4)29-25-41/h6-30,36,48-49H,31-35H2,1-5H3,(H,53,55)(H,54,56).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 931.06 g/mol, XLogP of 9.68, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-1-[[3-[[methoxy(1-methoxypropan-2-yloxy)phosphinothioyl]oxymethyl]phenyl]methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118318195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).