[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C31H32F6N4O4 — CID 127045014

IUPAC[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C31H32F6N4O4/c32-20-9-7-18(8-10-20)27(19-3-1-4-21(33)13-19)28(38)29(42)41-26-6-2-5-25(34)24(26)12-11-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-10,13,22-23,27-28,39H,11-12,14-17,38H2,(H,40,43)(H,41,42)/t22-,23+,27-,28-/m0/s1
InChIKeyZWZPNUQLMSAMMR-NPLHHVMXSA-N
MW638.61 g/mol
LogP4.78
Rot. Bonds11

About [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 127045014) has the molecular formula C31H32F6N4O4 and a molecular weight of 638.61 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID127045014
Molecular FormulaC31H32F6N4O4
Molecular Weight638.61 g/mol
Exact Mass638.23
IUPAC Name[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESN[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1
InChIInChI=1S/C31H32F6N4O4/c32-20-9-7-18(8-10-20)27(19-3-1-4-21(33)13-19)28(38)29(42)41-26-6-2-5-25(34)24(26)12-11-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-10,13,22-23,27-28,39H,11-12,14-17,38H2,(H,40,43)(H,41,42)/t22-,23+,27-,28-/m0/s1
InChIKeyZWZPNUQLMSAMMR-NPLHHVMXSA-N
XLogP4.78
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.61
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 127045014) is [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is N[C@H](C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cccc(F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZWZPNUQLMSAMMR-NPLHHVMXSA-N. The full InChI is InChI=1S/C31H32F6N4O4/c32-20-9-7-18(8-10-20)27(19-3-1-4-21(33)13-19)28(38)29(42)41-26-6-2-5-25(34)24(26)12-11-23-14-39-22(15-44-23)16-45-30(43)40-17-31(35,36)37/h1-10,13,22-23,27-28,39H,11-12,14-17,38H2,(H,40,43)(H,41,42)/t22-,23+,27-,28-/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 638.61 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[[(2S,3S)-2-amino-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 127045014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).