8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid

C47H71N9O11S2 — CID 145294934

About 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid

8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid (PubChem CID 145294934) has the molecular formula C47H71N9O11S2 and a molecular weight of 1002.27 g/mol. Its IUPAC name is 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid
• PubChem CID: 145294934
• Molecular Formula: C47H71N9O11S2
• Molecular Weight: 1002.27 g/mol
• Exact Mass: 1001.47
• IUPAC Name: 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)SSc1nc2ncnc(C(=O)O)c2[nH]1
• InChI: InChI=1S/C47H71N9O11S2/c1-13-27(4)38(32(65-11)22-33(57)56-21-17-20-31(56)40(66-12)28(5)42(60)51-29(6)39(59)30-18-15-14-16-19-30)54(9)34(58)23-48-43(61)37(26(2)3)55(10)46(64)67-24-47(7,8)69-68-45-52-35-36(44(62)63)49-25-50-41(35)53-45/h14-16,18-19,25-29,31-32,37-40,59H,13,17,20-24H2,1-12H3,(H,48,61)(H,51,60)(H,62,63)(H,49,50,52,53)
• InChIKey: VWFDWTJYSQCJAS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 258.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.27
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid?

The IUPAC name of 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid (CID 145294934) is 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid.

What is the SMILES notation for 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid?

The canonical SMILES for 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)SSc1nc2ncnc(C(=O)O)c2[nH]1.

What is the InChIKey of 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid?

The InChIKey is VWFDWTJYSQCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71N9O11S2/c1-13-27(4)38(32(65-11)22-33(57)56-21-17-20-31(56)40(66-12)28(5)42(60)51-29(6)39(59)30-18-15-14-16-19-30)54(9)34(58)23-48-43(61)37(26(2)3)55(10)46(64)67-24-47(7,8)69-68-45-52-35-36(44(62)63)49-25-50-41(35)53-45/h14-16,18-19,25-29,31-32,37-40,59H,13,17,20-24H2,1-12H3,(H,48,61)(H,51,60)(H,62,63)(H,49,50,52,53).

What are the key properties of 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid?

8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid has a molecular weight of 1002.27 g/mol, XLogP of 4.94, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-[[1-[[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-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]-methylcarbamoyl]oxy-2-methylpropan-2-yl]disulfanyl]-7H-purine-6-carboxylic acid is sourced from PubChem (CID 145294934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).