methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

C29H62N2O9S — CID 142542023

About methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate

methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 142542023) has the molecular formula C29H62N2O9S and a molecular weight of 614.89 g/mol. Its IUPAC name is methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 142542023
• Molecular Formula: C29H62N2O9S
• Molecular Weight: 614.89 g/mol
• Exact Mass: 614.42
• IUPAC Name: methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C.C.C=CC.CC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.[H][H].[H][H]
• InChI: InChI=1S/C24H44N2O9S.C3H6.2CH4.2H2/c1-20(27)2-7-23(28)25-8-10-30-12-14-32-16-18-34-19-17-33-15-13-31-11-9-26-24(29)35-21-3-5-22(36)6-4-21;1-3-2;;;;/h21-22,36H,2-19H2,1H3,(H,25,28)(H,26,29);3H,1H2,2H3;2*1H4;2*1H
• InChIKey: YZLXKXPDWSTXNW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 130.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.89
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (CID 142542023) is methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is C.C.C=CC.CC(=O)CCC(=O)NCCOCCOCCOCCOCCOCCNC(=O)OC1CCC(S)CC1.[H][H].[H][H].

What is the InChIKey of methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is YZLXKXPDWSTXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O9S.C3H6.2CH4.2H2/c1-20(27)2-7-23(28)25-8-10-30-12-14-32-16-18-34-19-17-33-15-13-31-11-9-26-24(29)35-21-3-5-22(36)6-4-21;1-3-2;;;;/h21-22,36H,2-19H2,1H3,(H,25,28)(H,26,29);3H,1H2,2H3;2*1H4;2*1H.

What are the key properties of methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate?

methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 614.89 g/mol, XLogP of 4.48, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methane;molecular hydrogen;prop-1-ene;(4-sulfanylcyclohexyl) N-[2-[2-[2-[2-[2-[2-(4-oxopentanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 142542023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).