N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

C42H60N8O6S — CID 143362089

About N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide

N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143362089) has the molecular formula C42H60N8O6S and a molecular weight of 805.06 g/mol. Its IUPAC name is N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 143362089
• Molecular Formula: C42H60N8O6S
• Molecular Weight: 805.06 g/mol
• Exact Mass: 804.44
• IUPAC Name: N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)OSN(C)c1ccccn1)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C42H60N8O6S/c1-7-22-44-39(53)37(51)32(21-20-28-14-12-15-28)45-38(52)33-18-13-24-50(33)40(54)36(31-25-29-16-8-9-17-30(29)26-31)47-41(55)46-34(42(2,3)4)27-48(5)56-57-49(6)35-19-10-11-23-43-35/h7-11,16-17,19,23,28,31-34,36H,1,12-15,18,20-22,24-27H2,2-6H3,(H,44,53)(H,45,52)(H2,46,47,55)
• InChIKey: POEWMEKLTBXEAE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 165.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.06
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide (CID 143362089) is N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)OSN(C)c1ccccn1)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is POEWMEKLTBXEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N8O6S/c1-7-22-44-39(53)37(51)32(21-20-28-14-12-15-28)45-38(52)33-18-13-24-50(33)40(54)36(31-25-29-16-8-9-17-30(29)26-31)47-41(55)46-34(42(2,3)4)27-48(5)56-57-49(6)35-19-10-11-23-43-35/h7-11,16-17,19,23,28,31-34,36H,1,12-15,18,20-22,24-27H2,2-6H3,(H,44,53)(H,45,52)(H2,46,47,55).

What are the key properties of N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide?

N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 805.06 g/mol, XLogP of 4.37, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclobutyl-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl-[methyl(pyridin-2-yl)amino]sulfanyloxyamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143362089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).