N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene

C33H49N3O7S — CID 144719466

About N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene

N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene (PubChem CID 144719466) has the molecular formula C33H49N3O7S and a molecular weight of 631.84 g/mol. Its IUPAC name is N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene.

Molecular Properties

• Compound Name: N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene
• PubChem CID: 144719466
• Molecular Formula: C33H49N3O7S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.33
• IUPAC Name: N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene
• SMILES: CCNC(=O)C1CCCCC1.COc1ccc(C)cc1.CS.C[C@]1(C(=O)C(Cc2ccc(O)cc2)NC(=O)CNC=O)CO1
• InChI: InChI=1S/C15H18N2O5.C9H17NO.C8H10O.CH4S/c1-15(8-22-15)14(21)12(17-13(20)7-16-9-18)6-10-2-4-11(19)5-3-10;1-2-10-9(11)8-6-4-3-5-7-8;1-7-3-5-8(9-2)6-4-7;1-2/h2-5,9,12,19H,6-8H2,1H3,(H,16,18)(H,17,20);8H,2-7H2,1H3,(H,10,11);3-6H,1-2H3;2H,1H3/t12?,15-;;;/m1.../s1
• InChIKey: XLERSTWZEVCCKC-JPEKAROVSA-N
• XLogP: 3.78
• TPSA: 146.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene?

The IUPAC name of N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene (CID 144719466) is N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene.

What is the SMILES notation for N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene?

The canonical SMILES for N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene is CCNC(=O)C1CCCCC1.COc1ccc(C)cc1.CS.C[C@]1(C(=O)C(Cc2ccc(O)cc2)NC(=O)CNC=O)CO1.

What is the InChIKey of N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene?

The InChIKey is XLERSTWZEVCCKC-JPEKAROVSA-N. The full InChI is InChI=1S/C15H18N2O5.C9H17NO.C8H10O.CH4S/c1-15(8-22-15)14(21)12(17-13(20)7-16-9-18)6-10-2-4-11(19)5-3-10;1-2-10-9(11)8-6-4-3-5-7-8;1-7-3-5-8(9-2)6-4-7;1-2/h2-5,9,12,19H,6-8H2,1H3,(H,16,18)(H,17,20);8H,2-7H2,1H3,(H,10,11);3-6H,1-2H3;2H,1H3/t12?,15-;;;/m1.../s1.

What are the key properties of N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene?

N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene has a molecular weight of 631.84 g/mol, XLogP of 3.78, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylcyclohexanecarboxamide;2-formamido-N-[3-(4-hydroxyphenyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]acetamide;methanethiol;1-methoxy-4-methylbenzene is sourced from PubChem (CID 144719466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).