N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide

C32H45N5O8S — CID 143359693

About N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide

N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide (PubChem CID 143359693) has the molecular formula C32H45N5O8S and a molecular weight of 659.81 g/mol. Its IUPAC name is N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 143359693
• Molecular Formula: C32H45N5O8S
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.30
• IUPAC Name: N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1C(C)C(C)CN1C(=O)CNC(=O)NC1(CS(=O)(=O)Cc2ccco2)CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C32H45N5O8S/c1-5-7-13-25(28(39)30(41)33-16-6-2)35-29(40)27-23(4)22(3)19-37(27)26(38)18-34-31(42)36-32(14-9-8-10-15-32)21-46(43,44)20-24-12-11-17-45-24/h1,6,11-12,17,22-23,25,27H,2,7-10,13-16,18-21H2,3-4H3,(H,33,41)(H,35,40)(H2,34,36,42)
• InChIKey: PPTCSZNDVKHIOE-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide (CID 143359693) is N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1C(C)C(C)CN1C(=O)CNC(=O)NC1(CS(=O)(=O)Cc2ccco2)CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide?

The InChIKey is PPTCSZNDVKHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N5O8S/c1-5-7-13-25(28(39)30(41)33-16-6-2)35-29(40)27-23(4)22(3)19-37(27)26(38)18-34-31(42)36-32(14-9-8-10-15-32)21-46(43,44)20-24-12-11-17-45-24/h1,6,11-12,17,22-23,25,27H,2,7-10,13-16,18-21H2,3-4H3,(H,33,41)(H,35,40)(H2,34,36,42).

What are the key properties of N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide?

N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide has a molecular weight of 659.81 g/mol, XLogP of 1.45, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-1-[2-[[1-(furan-2-ylmethylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-3,4-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143359693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).