(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C45H34F5NO7 — CID 11377796

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C(OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H34F5NO7/c1-54-29-20-16-27(17-21-29)45(26-10-4-3-5-11-26,28-18-22-30(55-2)23-19-28)57-25-36(43(52)58-42-40(49)38(47)37(46)39(48)41(42)50)51-44(53)56-24-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)35/h3-23,35-36H,24-25H2,1-2H3,(H,51,53)/t36-/m0/s1
InChIKeyNQEUWGSBZURAPH-BHVANESWSA-N
MW795.76 g/mol
LogP9.22
Rot. Bonds13

About (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 11377796) has the molecular formula C45H34F5NO7 and a molecular weight of 795.76 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID11377796
Molecular FormulaC45H34F5NO7
Molecular Weight795.76 g/mol
Exact Mass795.23
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCOc1ccc(C(OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C45H34F5NO7/c1-54-29-20-16-27(17-21-29)45(26-10-4-3-5-11-26,28-18-22-30(55-2)23-19-28)57-25-36(43(52)58-42-40(49)38(47)37(46)39(48)41(42)50)51-44(53)56-24-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)35/h3-23,35-36H,24-25H2,1-2H3,(H,51,53)/t36-/m0/s1
InChIKeyNQEUWGSBZURAPH-BHVANESWSA-N
XLogP9.22
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.76
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(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
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(tritylamino)butanoate
CID 15138257
9H-fluoren-9-ylmethyl N-[6-[bis(4-methoxyphenyl)-phenylmethoxy]-2,3,4,5-tetrahydroxyhexyl]carbamate
CID 58687725
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)methylsulfanyl]propanoate
CID 11802753
(2,3,4,5,6-pentafluorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-phenylbutanoate
CID 11157336
bis(4-methylphenyl)methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoate
CID 51341199
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]hexanoic acid
CID 11422318
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-trityloxypropanoyl]-methylamino]-4-methylpentanoic acid
CID 11636178
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
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
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 (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 11377796) is (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is COc1ccc(C(OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is NQEUWGSBZURAPH-BHVANESWSA-N. The full InChI is InChI=1S/C45H34F5NO7/c1-54-29-20-16-27(17-21-29)45(26-10-4-3-5-11-26,28-18-22-30(55-2)23-19-28)57-25-36(43(52)58-42-40(49)38(47)37(46)39(48)41(42)50)51-44(53)56-24-35-33-14-8-6-12-31(33)32-13-7-9-15-34(32)35/h3-23,35-36H,24-25H2,1-2H3,(H,51,53)/t36-/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 795.76 g/mol, XLogP of 9.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11377796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).