(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

C24H33F3N6O5S2 — CID 137176789

IUPAC(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC/N=C/[C@H]1CC(NCC2CCS(=O)(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H33F3N6O5S2/c1-30-12-16-10-18(31-11-15-8-9-39(35,36)14-15)4-7-21(16)32-13-20(23(29)34)22(28)33-17-2-5-19(6-3-17)40(37,38)24(25,26)27/h2-3,5-6,12-13,15-16,18,21,31-32H,4,7-11,14H2,1H3,(H2,28,33)(H2,29,34)/b20-13+,30-12+/t15?,16-,18?,21+/m1/s1
InChIKeyIWEXVTJEALVQSX-QNDIBWBRSA-N
MW606.69 g/mol
LogP1.19
Rot. Bonds10

About (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide

(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (PubChem CID 137176789) has the molecular formula C24H33F3N6O5S2 and a molecular weight of 606.69 g/mol. Its IUPAC name is (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
PubChem CID137176789
Molecular FormulaC24H33F3N6O5S2
Molecular Weight606.69 g/mol
Exact Mass606.19
IUPAC Name(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
SMILESC/N=C/[C@H]1CC(NCC2CCS(=O)(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C24H33F3N6O5S2/c1-30-12-16-10-18(31-11-15-8-9-39(35,36)14-15)4-7-21(16)32-13-20(23(29)34)22(28)33-17-2-5-19(6-3-17)40(37,38)24(25,26)27/h2-3,5-6,12-13,15-16,18,21,31-32H,4,7-11,14H2,1H3,(H2,28,33)(H2,29,34)/b20-13+,30-12+/t15?,16-,18?,21+/m1/s1
InChIKeyIWEXVTJEALVQSX-QNDIBWBRSA-N
XLogP1.19
TPSA186.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide (CID 137176789) is (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is C/N=C/[C@H]1CC(NCC2CCS(=O)(=O)C2)CC[C@@H]1N/C=C(C(N)=O)\C(N)=N\c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is IWEXVTJEALVQSX-QNDIBWBRSA-N. The full InChI is InChI=1S/C24H33F3N6O5S2/c1-30-12-16-10-18(31-11-15-8-9-39(35,36)14-15)4-7-21(16)32-13-20(23(29)34)22(28)33-17-2-5-19(6-3-17)40(37,38)24(25,26)27/h2-3,5-6,12-13,15-16,18,21,31-32H,4,7-11,14H2,1H3,(H2,28,33)(H2,29,34)/b20-13+,30-12+/t15?,16-,18?,21+/m1/s1.
What are the key properties of (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide?
(E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 606.69 g/mol, XLogP of 1.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1S,2S)-4-[(1,1-dioxothiolan-3-yl)methylamino]-2-(methyliminomethyl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137176789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).