[4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate

C34H45N5O10S2 — CID 161291096

About [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate

[4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate (PubChem CID 161291096) has the molecular formula C34H45N5O10S2 and a molecular weight of 747.89 g/mol. Its IUPAC name is [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate
• PubChem CID: 161291096
• Molecular Formula: C34H45N5O10S2
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.26
• IUPAC Name: [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate
• SMILES: CCC(=O)CC(CCCCCC(=O)C(CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)NC(=O)Nc1ccc(COC(C)=O)cc1
• InChI: InChI=1S/C34H45N5O10S2/c1-6-26(41)19-24(30(43)38-32(44)36-25-16-14-23(15-17-25)20-48-22(2)40)11-8-7-9-13-29(42)27(37-33(45)49-34(3,4)5)21-50-51-31-28(39(46)47)12-10-18-35-31/h10,12,14-18,24,27H,6-9,11,13,19-21H2,1-5H3,(H,37,45)(H2,36,38,43,44)
• InChIKey: RUWBZIUWBVBFDN-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 213.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate?

The IUPAC name of [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate (CID 161291096) is [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate?

The canonical SMILES for [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate is CCC(=O)CC(CCCCCC(=O)C(CSSc1ncccc1[N+](=O)[O-])NC(=O)OC(C)(C)C)C(=O)NC(=O)Nc1ccc(COC(C)=O)cc1.

What is the InChIKey of [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate?

The InChIKey is RUWBZIUWBVBFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O10S2/c1-6-26(41)19-24(30(43)38-32(44)36-25-16-14-23(15-17-25)20-48-22(2)40)11-8-7-9-13-29(42)27(37-33(45)49-34(3,4)5)21-50-51-31-28(39(46)47)12-10-18-35-31/h10,12,14-18,24,27H,6-9,11,13,19-21H2,1-5H3,(H,37,45)(H2,36,38,43,44).

What are the key properties of [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate?

[4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate has a molecular weight of 747.89 g/mol, XLogP of 6.54, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]-10-[(3-nitro-2-pyridinyl)disulfanyl]-8-oxo-2-(2-oxobutyl)decanoyl]carbamoylamino]phenyl]methyl acetate is sourced from PubChem (CID 161291096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).