ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C31H45F6N3O4 — CID 142877353

IUPACethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@](C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C)C(C)(C)C
InChIInChI=1S/C31H45F6N3O4/c1-12-44-26(42)19(4)13-23(18(2)3)40(11)25(41)24(28(5,6)7)38-27(43)29(8,39(9)10)17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37/h13-16,18,23-24H,12,17H2,1-11H3,(H,38,43)/b19-13+/t23-,24-,29-/m1/s1
InChIKeyGRNFXOUWGZWIBR-HATKOWQQSA-N
MW637.71 g/mol
LogP6.11
Rot. Bonds11

About ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142877353) has the molecular formula C31H45F6N3O4 and a molecular weight of 637.71 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID142877353
Molecular FormulaC31H45F6N3O4
Molecular Weight637.71 g/mol
Exact Mass637.33
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@](C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C)C(C)(C)C
InChIInChI=1S/C31H45F6N3O4/c1-12-44-26(42)19(4)13-23(18(2)3)40(11)25(41)24(28(5,6)7)38-27(43)29(8,39(9)10)17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37/h13-16,18,23-24H,12,17H2,1-11H3,(H,38,43)/b19-13+/t23-,24-,29-/m1/s1
InChIKeyGRNFXOUWGZWIBR-HATKOWQQSA-N
XLogP6.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142877353) is ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@](C)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is GRNFXOUWGZWIBR-HATKOWQQSA-N. The full InChI is InChI=1S/C31H45F6N3O4/c1-12-44-26(42)19(4)13-23(18(2)3)40(11)25(41)24(28(5,6)7)38-27(43)29(8,39(9)10)17-20-14-21(30(32,33)34)16-22(15-20)31(35,36)37/h13-16,18,23-24H,12,17H2,1-11H3,(H,38,43)/b19-13+/t23-,24-,29-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 637.71 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).