acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane

C34H57ClN4O6 — CID 142268365

About acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane

acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane (PubChem CID 142268365) has the molecular formula C34H57ClN4O6 and a molecular weight of 653.31 g/mol. Its IUPAC name is acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane.

Molecular Properties

• Compound Name: acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
• PubChem CID: 142268365
• Molecular Formula: C34H57ClN4O6
• Molecular Weight: 653.31 g/mol
• Exact Mass: 652.40
• IUPAC Name: acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
• SMILES: C#C.C=CCCC(NC(=O)C1C[C@@H](CCC)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCC.CCl
• InChI: InChI=1S/C31H52N4O6.C2H2.CH3Cl/c1-7-10-17-23(26(36)28(38)32-18-9-3)33-27(37)24-19-21(14-8-2)20-35(24)29(39)25(22-15-12-11-13-16-22)34-30(40)41-31(4,5)6;2*1-2/h7,21-25H,1,8-20H2,2-6H3,(H,32,38)(H,33,37)(H,34,40);1-2H;1H3/t21-,23?,24?,25?;;/m1../s1
• InChIKey: OMBUIJMNUSSGKR-ZNLRUDIBSA-N
• XLogP: 5.13
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.31
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane?

The IUPAC name of acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane (CID 142268365) is acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane.

What is the SMILES notation for acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane?

The canonical SMILES for acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane is C#C.C=CCCC(NC(=O)C1C[C@@H](CCC)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCC.CCl.

What is the InChIKey of acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane?

The InChIKey is OMBUIJMNUSSGKR-ZNLRUDIBSA-N. The full InChI is InChI=1S/C31H52N4O6.C2H2.CH3Cl/c1-7-10-17-23(26(36)28(38)32-18-9-3)33-27(37)24-19-21(14-8-2)20-35(24)29(39)25(22-15-12-11-13-16-22)34-30(40)41-31(4,5)6;2*1-2/h7,21-25H,1,8-20H2,2-6H3,(H,32,38)(H,33,37)(H,34,40);1-2H;1H3/t21-,23?,24?,25?;;/m1../s1.

What are the key properties of acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane?

acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane has a molecular weight of 653.31 g/mol, XLogP of 5.13, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane is sourced from PubChem (CID 142268365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).