[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

C51H79N5O11S2 — CID 157085656

About [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate

[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (PubChem CID 157085656) has the molecular formula C51H79N5O11S2 and a molecular weight of 1002.35 g/mol. Its IUPAC name is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• PubChem CID: 157085656
• Molecular Formula: C51H79N5O11S2
• Molecular Weight: 1002.35 g/mol
• Exact Mass: 1001.52
• IUPAC Name: [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)C(C)C
• InChI: InChI=1S/C51H79N5O11S2/c1-15-33(6)46(42(65-13)28-44(59)55-25-19-22-39(55)48(66-14)35(8)40(57)26-34(7)47(60)36-20-17-16-18-21-36)53(11)49(61)38(31(2)3)27-41(58)45(32(4)5)54(12)50(62)67-30-51(9,10)69-68-43-24-23-37(29-52-43)56(63)64/h16-18,20-21,23-24,29,31-35,38-39,42,45-48,60H,15,19,22,25-28,30H2,1-14H3/t33-,34-,35-,38-,39-,42+,45-,46-,47+,48+/m0/s1
• InChIKey: JRWWYBGHQHLYBA-ACDDAMEISA-N
• XLogP: 9.08
• TPSA: 199.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.35
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The IUPAC name of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate (CID 157085656) is [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate.

What is the SMILES notation for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The canonical SMILES for [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCC(C)(C)SSc1ccc([N+](=O)[O-])cn1)C(C)C.

What is the InChIKey of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

The InChIKey is JRWWYBGHQHLYBA-ACDDAMEISA-N. The full InChI is InChI=1S/C51H79N5O11S2/c1-15-33(6)46(42(65-13)28-44(59)55-25-19-22-39(55)48(66-14)35(8)40(57)26-34(7)47(60)36-20-17-16-18-21-36)53(11)49(61)38(31(2)3)27-41(58)45(32(4)5)54(12)50(62)67-30-51(9,10)69-68-43-24-23-37(29-52-43)56(63)64/h16-18,20-21,23-24,29,31-35,38-39,42,45-48,60H,15,19,22,25-28,30H2,1-14H3/t33-,34-,35-,38-,39-,42+,45-,46-,47+,48+/m0/s1.

What are the key properties of [2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate?

[2-methyl-2-[(5-nitro-2-pyridinyl)disulfanyl]propyl] N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate has a molecular weight of 1002.35 g/mol, XLogP of 9.08, 28 rotatable bonds, 1 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-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate is sourced from PubChem (CID 157085656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).