2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane

C47H77N7O11S2 — CID 145294953

About 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane

2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane (PubChem CID 145294953) has the molecular formula C47H77N7O11S2 and a molecular weight of 980.30 g/mol. Its IUPAC name is 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane.

Molecular Properties

• Compound Name: 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane
• PubChem CID: 145294953
• Molecular Formula: C47H77N7O11S2
• Molecular Weight: 980.30 g/mol
• Exact Mass: 979.51
• IUPAC Name: 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane
• SMILES: C=C/C=C(\C=C)C(O)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCCSSc1ccc([N+](=O)[O-])cn1.CCC
• InChI: InChI=1S/C44H69N7O11S2.C3H8/c1-13-17-31(15-3)40(54)30(8)47-42(55)29(7)41(61-12)33-18-16-21-50(33)36(52)24-34(60-11)39(28(6)14-2)48(9)37(53)26-46-43(56)38(27(4)5)49(10)44(57)62-22-23-63-64-35-20-19-32(25-45-35)51(58)59;1-3-2/h13,15,17,19-20,25,27-30,33-34,38-41,54H,1,3,14,16,18,21-24,26H2,2,4-12H3,(H,46,56)(H,47,55);3H2,1-2H3/b31-17+
• InChIKey: DOMKSPZBODLUTA-DCJTZURGSA-N
• XLogP: 6.44
• TPSA: 223.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.30
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane?

The IUPAC name of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane (CID 145294953) is 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane.

What is the SMILES notation for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane?

The canonical SMILES for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane is C=C/C=C(\C=C)C(O)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCCSSc1ccc([N+](=O)[O-])cn1.CCC.

What is the InChIKey of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane?

The InChIKey is DOMKSPZBODLUTA-DCJTZURGSA-N. The full InChI is InChI=1S/C44H69N7O11S2.C3H8/c1-13-17-31(15-3)40(54)30(8)47-42(55)29(7)41(61-12)33-18-16-21-50(33)36(52)24-34(60-11)39(28(6)14-2)48(9)37(53)26-46-43(56)38(27(4)5)49(10)44(57)62-22-23-63-64-35-20-19-32(25-45-35)51(58)59;1-3-2/h13,15,17,19-20,25,27-30,33-34,38-41,54H,1,3,14,16,18,21-24,26H2,2,4-12H3,(H,46,56)(H,47,55);3H2,1-2H3/b31-17+;.

What are the key properties of 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane?

2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane has a molecular weight of 980.30 g/mol, XLogP of 6.44, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-nitro-2-pyridinyl)disulfanyl]ethyl N-[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;propane is sourced from PubChem (CID 145294953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).