3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane

C45H78N8O6S2 — CID 143351165

About 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane

3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane (PubChem CID 143351165) has the molecular formula C45H78N8O6S2 and a molecular weight of 891.30 g/mol. Its IUPAC name is 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane.

Molecular Properties

• Compound Name: 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane
• PubChem CID: 143351165
• Molecular Formula: C45H78N8O6S2
• Molecular Weight: 891.30 g/mol
• Exact Mass: 890.55
• IUPAC Name: 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane
• SMILES: CC.CCC.CCCCC(NC(=O)C(CC)N(CC)C(=O)C(NC(=O)NC(CN(C)OSN(C)c1ccccn1)C(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC.S
• InChI: InChI=1S/C40H62N8O6S.C3H8.C2H6.H2S/c1-10-14-21-30(35(49)37(51)41-12-3)43-36(50)31(11-2)48(13-4)38(52)34(29-24-27-19-15-16-20-28(27)25-29)45-39(53)44-32(40(5,6)7)26-46(8)54-55-47(9)33-22-17-18-23-42-33;1-3-2;1-2;/h15-20,22-23,29-32,34H,10-14,21,24-26H2,1-9H3,(H,41,51)(H,43,50)(H2,44,45,53);3H2,1-2H3;1-2H3;1H2
• InChIKey: WZNPEVNVVFNNEV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 165.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.30
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane?

The IUPAC name of 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane (CID 143351165) is 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane.

What is the SMILES notation for 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane?

The canonical SMILES for 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane is CC.CCC.CCCCC(NC(=O)C(CC)N(CC)C(=O)C(NC(=O)NC(CN(C)OSN(C)c1ccccn1)C(C)(C)C)C1Cc2ccccc2C1)C(=O)C(=O)NCC.S.

What is the InChIKey of 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane?

The InChIKey is WZNPEVNVVFNNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N8O6S.C3H8.C2H6.H2S/c1-10-14-21-30(35(49)37(51)41-12-3)43-36(50)31(11-2)48(13-4)38(52)34(29-24-27-19-15-16-20-28(27)25-29)45-39(53)44-32(40(5,6)7)26-46(8)54-55-47(9)33-22-17-18-23-42-33;1-3-2;1-2;/h15-20,22-23,29-32,34H,10-14,21,24-26H2,1-9H3,(H,41,51)(H,43,50)(H2,44,45,53);3H2,1-2H3;1-2H3;1H2.

What are the key properties of 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane?

3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane has a molecular weight of 891.30 g/mol, XLogP of 7.00, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[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]-ethylamino]butanoylamino]-N-ethyl-2-oxoheptanamide;ethane;propane;sulfane is sourced from PubChem (CID 143351165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).