1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane

C41H63N7O5S — CID 143315471

About 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane (PubChem CID 143315471) has the molecular formula C41H63N7O5S and a molecular weight of 766.07 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 143315471
• Molecular Formula: C41H63N7O5S
• Molecular Weight: 766.07 g/mol
• Exact Mass: 765.46
• IUPAC Name: 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane
• SMILES: CCC.CCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)Sc1ccccn1)C(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC
• InChI: InChI=1S/C38H55N7O5S.C3H8/c1-7-9-17-28(33(46)35(48)39-8-2)41-34(47)29-18-14-21-45(29)36(49)32(27-22-25-15-10-11-16-26(25)23-27)43-37(50)42-30(38(3,4)5)24-44(6)51-31-19-12-13-20-40-31;1-3-2/h10-13,15-16,19-20,27-30,32H,7-9,14,17-18,21-24H2,1-6H3,(H,39,48)(H,41,47)(H2,42,43,50);3H2,1-2H3
• InChIKey: FBSYTRAZBPKLQQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.07
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane (CID 143315471) is 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane is CCC.CCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CN(C)Sc1ccccn1)C(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC.

What is the InChIKey of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane?

The InChIKey is FBSYTRAZBPKLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55N7O5S.C3H8/c1-7-9-17-28(33(46)35(48)39-8-2)41-34(47)29-18-14-21-45(29)36(49)32(27-22-25-15-10-11-16-26(25)23-27)43-37(50)42-30(38(3,4)5)24-44(6)51-31-19-12-13-20-40-31;1-3-2/h10-13,15-16,19-20,27-30,32H,7-9,14,17-18,21-24H2,1-6H3,(H,39,48)(H,41,47)(H2,42,43,50);3H2,1-2H3.

What are the key properties of 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane?

1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane has a molecular weight of 766.07 g/mol, XLogP of 5.31, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]acetyl]-N-[1-(ethylamino)-1,2-dioxoheptan-3-yl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 143315471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).