1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

C60H63F6N7O13 — CID 91130418

IUPAC1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(COCC2OCC(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)C3NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H63F6N7O13/c1-76-44-19-11-36(12-20-44)29-80-34-49-51(72-73-67)53(48(33-82-49)70-57(74)68-42-9-5-7-40(27-42)59(61,62)63)86-56-52(71-58(75)69-43-10-6-8-41(28-43)60(64,65)66)55(84-32-39-17-25-47(79-4)26-18-39)54(83-31-38-15-23-46(78-3)24-16-38)50(85-56)35-81-30-37-13-21-45(77-2)22-14-37/h5-28,48-56H,29-35H2,1-4H3,(H2,68,70,74)(H2,69,71,75)/t48?,49?,50?,51-,52?,53+,54-,55+,56-/m0/s1
InChIKeyZHBIUSIJCDHUAC-ARQPDNFCSA-N
MW1204.19 g/mol
LogP11.23
Rot. Bonds25

About 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 91130418) has the molecular formula C60H63F6N7O13 and a molecular weight of 1204.19 g/mol. Its IUPAC name is 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID91130418
Molecular FormulaC60H63F6N7O13
Molecular Weight1204.19 g/mol
Exact Mass1203.44
IUPAC Name1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(COCC2OCC(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)C3NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H63F6N7O13/c1-76-44-19-11-36(12-20-44)29-80-34-49-51(72-73-67)53(48(33-82-49)70-57(74)68-42-9-5-7-40(27-42)59(61,62)63)86-56-52(71-58(75)69-43-10-6-8-41(28-43)60(64,65)66)55(84-32-39-17-25-47(79-4)26-18-39)54(83-31-38-15-23-46(78-3)24-16-38)50(85-56)35-81-30-37-13-21-45(77-2)22-14-37/h5-28,48-56H,29-35H2,1-4H3,(H2,68,70,74)(H2,69,71,75)/t48?,49?,50?,51-,52?,53+,54-,55+,56-/m0/s1
InChIKeyZHBIUSIJCDHUAC-ARQPDNFCSA-N
XLogP11.23
TPSA232.55 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.19
LogP ≤ 511.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(4S,5R)-5-amino-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea;tert-butyl 4-amino-5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-5-oxopentanoate;tert-butyl 5-[[(3R,4R)-4-[(2R,4R,5S)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]amino]-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate;2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159389162
N-[2-[[(2R,4S,5R)-2-[(3R,4R)-3-azido-2-[(4-methoxyphenyl)methoxymethyl]-5-[5-(trifluoromethyl)benzimidazol-1-yl]oxan-4-yl]oxy-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]amino]-5-(trifluoromethyl)phenyl]formamide
CID 91075257
(3R,4R,5S,6R)-3-azido-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-2-ol
CID 91184934
(2S)-2-amino-N-[(3R,4R)-4-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-3-yl]butanamide
CID 88909143
tert-butyl 2-[(2R,4R,5R)-3-azido-2-ethoxy-5-[(4-methoxyphenyl)methoxy]-6-(phenylmethoxymethyl)oxan-4-yl]oxyacetate
CID 59765613
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
3-[[(3S,4R,5R,6S)-5-azido-4-hydroxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]methyl]benzoic acid
CID 86605272
[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 11389239
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
(2R,3R,4S,5S,6S)-5-azido-2-[(2R,3R,4S,5S,6S)-5-azido-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101189718
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 970411

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 91130418) is 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(COCC2OCC(NC(=O)Nc3cccc(C(F)(F)F)c3)[C@@H](O[C@@H]3OC(COCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)[C@H](OCc4ccc(OC)cc4)C3NC(=O)Nc3cccc(C(F)(F)F)c3)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZHBIUSIJCDHUAC-ARQPDNFCSA-N. The full InChI is InChI=1S/C60H63F6N7O13/c1-76-44-19-11-36(12-20-44)29-80-34-49-51(72-73-67)53(48(33-82-49)70-57(74)68-42-9-5-7-40(27-42)59(61,62)63)86-56-52(71-58(75)69-43-10-6-8-41(28-43)60(64,65)66)55(84-32-39-17-25-47(79-4)26-18-39)54(83-31-38-15-23-46(78-3)24-16-38)50(85-56)35-81-30-37-13-21-45(77-2)22-14-37/h5-28,48-56H,29-35H2,1-4H3,(H2,68,70,74)(H2,69,71,75)/t48?,49?,50?,51-,52?,53+,54-,55+,56-/m0/s1.
What are the key properties of 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1204.19 g/mol, XLogP of 11.23, 25 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-azido-4-[(2R,4R,5R)-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]oxy-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 91130418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).