[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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

C49H81N7O11S2 — CID 145294942

About [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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 145294942) has the molecular formula C49H81N7O11S2 and a molecular weight of 1008.36 g/mol. Its IUPAC name is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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: 145294942
• Molecular Formula: C49H81N7O11S2
• Molecular Weight: 1008.36 g/mol
• Exact Mass: 1007.54
• IUPAC Name: [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1.CCC
• InChI: InChI=1S/C46H73N7O11S2.C3H8/c1-15-19-32(17-3)41(56)31(8)49-43(57)30(7)42(63-14)34-20-18-23-52(34)37(54)24-35(62-13)40(29(6)16-2)50(11)38(55)26-48-44(58)39(28(4)5)51(12)45(59)64-27-46(9,10)66-65-36-22-21-33(25-47-36)53(60)61;1-3-2/h15,17,19,21-22,25,28-31,34-35,39-42,56H,1,3,16,18,20,23-24,26-27H2,2,4-14H3,(H,48,58)(H,49,57);3H2,1-2H3/b32-19+
• InChIKey: GDYJXTHNVGONMI-SOBPZFRWSA-N
• XLogP: 7.22
• TPSA: 223.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.36
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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 145294942) is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1.CCC.

What is the InChIKey of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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 GDYJXTHNVGONMI-SOBPZFRWSA-N. The full InChI is InChI=1S/C46H73N7O11S2.C3H8/c1-15-19-32(17-3)41(56)31(8)49-43(57)30(7)42(63-14)34-20-18-23-52(34)37(54)24-35(62-13)40(29(6)16-2)50(11)38(55)26-48-44(58)39(28(4)5)51(12)45(59)64-27-46(9,10)66-65-36-22-21-33(25-47-36)53(60)61;1-3-2/h15,17,19,21-22,25,28-31,34-35,39-42,56H,1,3,16,18,20,23-24,26-27H2,2,4-14H3,(H,48,58)(H,49,57);3H2,1-2H3/b32-19+;.

What are the key properties of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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 1008.36 g/mol, XLogP of 7.22, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] 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 145294942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).