methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate

C32H42F2N4O6S — CID 121377791

IUPACmethyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)C1CCOCC1)c1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)C1CC1
InChIInChI=1S/C32H42F2N4O6S/c1-20-18-36-19-24(38(20)45(41,42)25-11-12-25)10-13-26-27(34)4-3-5-28(26)37(32(40)43-2)31(39)30(35)29(22-14-16-44-17-15-22)21-6-8-23(33)9-7-21/h3-9,20,22,24-25,29-30,36H,10-19,35H2,1-2H3/t20-,24-,29-,30-/m0/s1
InChIKeyWMEJIALTMCSZGP-LENYOMPKSA-N
MW648.77 g/mol
LogP3.69
Rot. Bonds10

About methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate

methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate (PubChem CID 121377791) has the molecular formula C32H42F2N4O6S and a molecular weight of 648.77 g/mol. Its IUPAC name is methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate
PubChem CID121377791
Molecular FormulaC32H42F2N4O6S
Molecular Weight648.77 g/mol
Exact Mass648.28
IUPAC Namemethyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)C1CCOCC1)c1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)C1CC1
InChIInChI=1S/C32H42F2N4O6S/c1-20-18-36-19-24(38(20)45(41,42)25-11-12-25)10-13-26-27(34)4-3-5-28(26)37(32(40)43-2)31(39)30(35)29(22-14-16-44-17-15-22)21-6-8-23(33)9-7-21/h3-9,20,22,24-25,29-30,36H,10-19,35H2,1-2H3/t20-,24-,29-,30-/m0/s1
InChIKeyWMEJIALTMCSZGP-LENYOMPKSA-N
XLogP3.69
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.77
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The IUPAC name of methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate (CID 121377791) is methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)[C@@H](c1ccc(F)cc1)C1CCOCC1)c1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)C1CC1.
What is the InChIKey of methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate?
The InChIKey is WMEJIALTMCSZGP-LENYOMPKSA-N. The full InChI is InChI=1S/C32H42F2N4O6S/c1-20-18-36-19-24(38(20)45(41,42)25-11-12-25)10-13-26-27(34)4-3-5-28(26)37(32(40)43-2)31(39)30(35)29(22-14-16-44-17-15-22)21-6-8-23(33)9-7-21/h3-9,20,22,24-25,29-30,36H,10-19,35H2,1-2H3/t20-,24-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate?
methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate has a molecular weight of 648.77 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3R)-2-amino-3-(4-fluorophenyl)-3-(oxan-4-yl)propanoyl]-N-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]carbamate is sourced from PubChem (CID 121377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).