methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate

C33H33F12N7O5 — CID 155809843

IUPACmethyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate
SMILESCCn1cnc(C[C@H](NC(=O)[C@H](CCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C33H33F12N7O5/c1-3-52-15-23(47-16-52)14-25(27(54)57-2)50-26(53)24(51-29(56)49-22-12-19(32(40,41)42)9-20(13-22)33(43,44)45)6-4-5-7-46-28(55)48-21-10-17(30(34,35)36)8-18(11-21)31(37,38)39/h8-13,15-16,24-25H,3-7,14H2,1-2H3,(H,50,53)(H2,46,48,55)(H2,49,51,56)/t24-,25-/m0/s1
InChIKeyJWBCKODSJMCGNX-DQEYMECFSA-N
MW835.65 g/mol
LogP7.36
Rot. Bonds14

About methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate

methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate (PubChem CID 155809843) has the molecular formula C33H33F12N7O5 and a molecular weight of 835.65 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate
PubChem CID155809843
Molecular FormulaC33H33F12N7O5
Molecular Weight835.65 g/mol
Exact Mass835.24
IUPAC Namemethyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate
SMILESCCn1cnc(C[C@H](NC(=O)[C@H](CCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1
InChIInChI=1S/C33H33F12N7O5/c1-3-52-15-23(47-16-52)14-25(27(54)57-2)50-26(53)24(51-29(56)49-22-12-19(32(40,41)42)9-20(13-22)33(43,44)45)6-4-5-7-46-28(55)48-21-10-17(30(34,35)36)8-18(11-21)31(37,38)39/h8-13,15-16,24-25H,3-7,14H2,1-2H3,(H,50,53)(H2,46,48,55)(H2,49,51,56)/t24-,25-/m0/s1
InChIKeyJWBCKODSJMCGNX-DQEYMECFSA-N
XLogP7.36
TPSA155.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.65
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate (CID 155809843) is methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate is CCn1cnc(C[C@H](NC(=O)[C@H](CCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)c1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate?
The InChIKey is JWBCKODSJMCGNX-DQEYMECFSA-N. The full InChI is InChI=1S/C33H33F12N7O5/c1-3-52-15-23(47-16-52)14-25(27(54)57-2)50-26(53)24(51-29(56)49-22-12-19(32(40,41)42)9-20(13-22)33(43,44)45)6-4-5-7-46-28(55)48-21-10-17(30(34,35)36)8-18(11-21)31(37,38)39/h8-13,15-16,24-25H,3-7,14H2,1-2H3,(H,50,53)(H2,46,48,55)(H2,49,51,56)/t24-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate?
methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate has a molecular weight of 835.65 g/mol, XLogP of 7.36, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2,6-bis[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]hexanoyl]amino]-3-(1-ethylimidazol-4-yl)propanoate is sourced from PubChem (CID 155809843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).