methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate

C34H41F4N5O6 — CID 154983147

IUPACmethyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C34H41F4N5O6/c1-20(2)29(32(47)49-3)43-33(48)42-27(19-21-8-6-10-23(16-21)34(36,37)38)31(46)41-26-12-4-5-15-39-28(44)14-13-25(40-30(26)45)18-22-9-7-11-24(35)17-22/h6-11,13-14,16-17,20,25-27,29H,4-5,12,15,18-19H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)(H2,42,43,48)/b14-13+/t25-,26+,27?,29+/m1/s1
InChIKeyFTTZMKBNLCCQEP-ICBYGYBISA-N
MW691.72 g/mol
LogP3.32
Rot. Bonds10

About methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate

methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 154983147) has the molecular formula C34H41F4N5O6 and a molecular weight of 691.72 g/mol. Its IUPAC name is methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID154983147
Molecular FormulaC34H41F4N5O6
Molecular Weight691.72 g/mol
Exact Mass691.30
IUPAC Namemethyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C
InChIInChI=1S/C34H41F4N5O6/c1-20(2)29(32(47)49-3)43-33(48)42-27(19-21-8-6-10-23(16-21)34(36,37)38)31(46)41-26-12-4-5-15-39-28(44)14-13-25(40-30(26)45)18-22-9-7-11-24(35)17-22/h6-11,13-14,16-17,20,25-27,29H,4-5,12,15,18-19H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)(H2,42,43,48)/b14-13+/t25-,26+,27?,29+/m1/s1
InChIKeyFTTZMKBNLCCQEP-ICBYGYBISA-N
XLogP3.32
TPSA154.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.72
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-3-(2-chlorophenyl)-1-[[(3Z,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-3-methylpentanoate
CID 154595381
methyl (2S)-2-[[(2S)-4-[(3E,5S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-1-(3-methylphenyl)-3-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 157378788
methyl 2-[[(2S)-1-[[(3E,5S,8S)-5-(1H-indol-3-ylmethyl)-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 137379117
[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate
CID 122691050
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 162889312
2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl)amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 163062299
(3S)-3,5,5-trimethyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]hexanamide
CID 7362282
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983145
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate (CID 154983147) is methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)NC(Cc1cccc(C(F)(F)F)c1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(F)c2)NC1=O)C(C)C.
What is the InChIKey of methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is FTTZMKBNLCCQEP-ICBYGYBISA-N. The full InChI is InChI=1S/C34H41F4N5O6/c1-20(2)29(32(47)49-3)43-33(48)42-27(19-21-8-6-10-23(16-21)34(36,37)38)31(46)41-26-12-4-5-15-39-28(44)14-13-25(40-30(26)45)18-22-9-7-11-24(35)17-22/h6-11,13-14,16-17,20,25-27,29H,4-5,12,15,18-19H2,1-3H3,(H,39,44)(H,40,45)(H,41,46)(H2,42,43,48)/b14-13+/t25-,26+,27?,29+/m1/s1.
What are the key properties of methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 691.72 g/mol, XLogP of 3.32, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 154983147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).