methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate

C30H31F3N4O7 — CID 90279020

IUPACmethyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)c1cccc(F)c1)c1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1
InChIInChI=1S/C30H31F3N4O7/c1-41-30(40)37(28(38)26(34)25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)24-7-3-6-23(33)27(24)43-16-22-13-36-21(14-42-22)15-44-29(35)39/h2-12,21-22,25-26,36H,13-16,34H2,1H3,(H2,35,39)/t21-,22-,25-,26-/m0/s1
InChIKeyXVAADEHSRFKMRX-JPMIEVGJSA-N
MW616.59 g/mol
LogP3.19
Rot. Bonds10

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

methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate (PubChem CID 90279020) has the molecular formula C30H31F3N4O7 and a molecular weight of 616.59 g/mol. Its IUPAC name is methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate
PubChem CID90279020
Molecular FormulaC30H31F3N4O7
Molecular Weight616.59 g/mol
Exact Mass616.21
IUPAC Namemethyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)c1cccc(F)c1)c1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1
InChIInChI=1S/C30H31F3N4O7/c1-41-30(40)37(28(38)26(34)25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)24-7-3-6-23(33)27(24)43-16-22-13-36-21(14-42-22)15-44-29(35)39/h2-12,21-22,25-26,36H,13-16,34H2,1H3,(H2,35,39)/t21-,22-,25-,26-/m0/s1
InChIKeyXVAADEHSRFKMRX-JPMIEVGJSA-N
XLogP3.19
TPSA155.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.59
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate (CID 90279020) is methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)c1cccc(F)c1)c1cccc(F)c1OC[C@@H]1CN[C@H](COC(N)=O)CO1.
What is the InChIKey of methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate?
The InChIKey is XVAADEHSRFKMRX-JPMIEVGJSA-N. The full InChI is InChI=1S/C30H31F3N4O7/c1-41-30(40)37(28(38)26(34)25(17-8-10-19(31)11-9-17)18-4-2-5-20(32)12-18)24-7-3-6-23(33)27(24)43-16-22-13-36-21(14-42-22)15-44-29(35)39/h2-12,21-22,25-26,36H,13-16,34H2,1H3,(H2,35,39)/t21-,22-,25-,26-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate?
methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate has a molecular weight of 616.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-N-[2-[[(2S,5S)-5-(carbamoyloxymethyl)morpholin-2-yl]methoxy]-3-fluorophenyl]carbamate is sourced from PubChem (CID 90279020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).