2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine

C35H61N7O7S — CID 163959270

About 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine

2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine (PubChem CID 163959270) has the molecular formula C35H61N7O7S and a molecular weight of 723.98 g/mol. Its IUPAC name is 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine.

Molecular Properties

• Compound Name: 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine
• PubChem CID: 163959270
• Molecular Formula: C35H61N7O7S
• Molecular Weight: 723.98 g/mol
• Exact Mass: 723.44
• IUPAC Name: 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(CCCNC)S(=O)O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C35H61N7O7S/c1-6-18-37-32(45)30(43)26(22-24-13-10-14-24)38-31(44)27-17-11-21-42(27)33(46)29(25-15-8-7-9-16-25)40-34(47)39-28(35(2,3)4)23-41(50(48)49)20-12-19-36-5/h6,24-29,36H,1,7-23H2,2-5H3,(H,37,45)(H,38,44)(H,48,49)(H2,39,40,47)
• InChIKey: CCLPBZBBUGWYKK-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 189.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.98
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine?

The IUPAC name of 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine (CID 163959270) is 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine.

What is the SMILES notation for 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine?

The canonical SMILES for 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(CCCNC)S(=O)O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine?

The InChIKey is CCLPBZBBUGWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H61N7O7S/c1-6-18-37-32(45)30(43)26(22-24-13-10-14-24)38-31(44)27-17-11-21-42(27)33(46)29(25-15-8-7-9-16-25)40-34(47)39-28(35(2,3)4)23-41(50(48)49)20-12-19-36-5/h6,24-29,36H,1,7-23H2,2-5H3,(H,37,45)(H,38,44)(H,48,49)(H2,39,40,47).

What are the key properties of 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine?

2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine has a molecular weight of 723.98 g/mol, XLogP of 2.23, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-1-[2-cyclohexyl-2-[[3,3-dimethyl-1-[3-(methylamino)propyl-sulfinoamino]butan-2-yl]carbamoylamino]acetyl]pyrrolidine is sourced from PubChem (CID 163959270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).