methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C30H31F3N4O7 — CID 86578235

IUPACmethyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C30H31F3N4O7/c1-41-30(40)37-26(25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)28(38)36-24-7-3-6-23(33)27(24)43-16-22-13-35-21(14-42-22)15-44-29(34)39/h2-12,21-22,25-26,35H,13-16H2,1H3,(H2,34,39)(H,36,38)(H,37,40)/t21-,22-,25-,26-/m0/s1
InChIKeyLYMNFYQGWFXAAV-JPMIEVGJSA-N
MW616.59 g/mol
LogP3.43
Rot. Bonds11

About methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 86578235) has the molecular formula C30H31F3N4O7 and a molecular weight of 616.59 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID86578235
Molecular FormulaC30H31F3N4O7
Molecular Weight616.59 g/mol
Exact Mass616.21
IUPAC Namemethyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C30H31F3N4O7/c1-41-30(40)37-26(25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)28(38)36-24-7-3-6-23(33)27(24)43-16-22-13-35-21(14-42-22)15-44-29(34)39/h2-12,21-22,25-26,35H,13-16H2,1H3,(H2,34,39)(H,36,38)(H,37,40)/t21-,22-,25-,26-/m0/s1
InChIKeyLYMNFYQGWFXAAV-JPMIEVGJSA-N
XLogP3.43
TPSA150.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 86578235) is methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1.
What is the InChIKey of methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is LYMNFYQGWFXAAV-JPMIEVGJSA-N. The full InChI is InChI=1S/C30H31F3N4O7/c1-41-30(40)37-26(25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)28(38)36-24-7-3-6-23(33)27(24)43-16-22-13-35-21(14-42-22)15-44-29(34)39/h2-12,21-22,25-26,35H,13-16H2,1H3,(H2,34,39)(H,36,38)(H,37,40)/t21-,22-,25-,26-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 616.59 g/mol, XLogP of 3.43, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluoroanilino]-3-(3-fluorophenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 86578235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).