cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate

C30H37N9O12 — CID 91207521

About cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate

cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate (PubChem CID 91207521) has the molecular formula C30H37N9O12 and a molecular weight of 715.68 g/mol. Its IUPAC name is cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate.

Molecular Properties

• Compound Name: cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate
• PubChem CID: 91207521
• Molecular Formula: C30H37N9O12
• Molecular Weight: 715.68 g/mol
• Exact Mass: 715.26
• IUPAC Name: cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate
• SMILES: COc1ccc(COC(=O)N(N[C@@H](CCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)C(=O)OCC#N)[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C30H37N9O12/c1-47-24-13-10-20(18-25(24)48-2)19-50-30(42)37(39(45)46)34-22(29(41)49-17-14-31)8-5-7-16-33-26(40)9-4-3-6-15-32-21-11-12-23(38(43)44)28-27(21)35-51-36-28/h10-13,18,22,32,34H,3-9,15-17,19H2,1-2H3,(H,33,40)/t22-/m0/s1
• InChIKey: MOQWWJSSEQZPMK-QFIPXVFZSA-N
• XLogP: 3.18
• TPSA: 276.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.68
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate?

The IUPAC name of cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate (CID 91207521) is cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate.

What is the SMILES notation for cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate?

The canonical SMILES for cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate is COc1ccc(COC(=O)N(N[C@@H](CCCCNC(=O)CCCCCNc2ccc([N+](=O)[O-])c3nonc23)C(=O)OCC#N)[N+](=O)[O-])cc1OC.

What is the InChIKey of cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate?

The InChIKey is MOQWWJSSEQZPMK-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H37N9O12/c1-47-24-13-10-20(18-25(24)48-2)19-50-30(42)37(39(45)46)34-22(29(41)49-17-14-31)8-5-7-16-33-26(40)9-4-3-6-15-32-21-11-12-23(38(43)44)28-27(21)35-51-36-28/h10-13,18,22,32,34H,3-9,15-17,19H2,1-2H3,(H,33,40)/t22-/m0/s1.

What are the key properties of cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate?

cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate has a molecular weight of 715.68 g/mol, XLogP of 3.18, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cyanomethyl (2S)-2-[2-[(3,4-dimethoxyphenyl)methoxycarbonyl]-2-nitrohydrazinyl]-6-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]hexanoate is sourced from PubChem (CID 91207521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).