(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate

C30H51N9O7 — CID 11679070

About (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate

(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate (PubChem CID 11679070) has the molecular formula C30H51N9O7 and a molecular weight of 649.79 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
• PubChem CID: 11679070
• Molecular Formula: C30H51N9O7
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.39
• IUPAC Name: (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
• SMILES: N/C(=N\CCC[C@H](N)C(=O)N1CCN(CCCCCCCCCCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)N[N+](=O)[O-]
• InChI: InChI=1S/C30H51N9O7/c31-27(12-11-18-33-29(32)35-39(44)45)28(40)37-22-20-36(21-23-37)19-10-8-6-4-2-1-3-5-7-9-17-34-30(41)46-24-25-13-15-26(16-14-25)38(42)43/h13-16,27H,1-12,17-24,31H2,(H,34,41)(H3,32,33,35)/t27-/m0/s1
• InChIKey: FLQKUQVWYAVXMH-MHZLTWQESA-N
• XLogP: 3.07
• TPSA: 224.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate (CID 11679070) is (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate is N/C(=N\CCC[C@H](N)C(=O)N1CCN(CCCCCCCCCCCCNC(=O)OCc2ccc([N+](=O)[O-])cc2)CC1)N[N+](=O)[O-].

What is the InChIKey of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate?

The InChIKey is FLQKUQVWYAVXMH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H51N9O7/c31-27(12-11-18-33-29(32)35-39(44)45)28(40)37-22-20-36(21-23-37)19-10-8-6-4-2-1-3-5-7-9-17-34-30(41)46-24-25-13-15-26(16-14-25)38(42)43/h13-16,27H,1-12,17-24,31H2,(H,34,41)(H3,32,33,35)/t27-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate?

(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate has a molecular weight of 649.79 g/mol, XLogP of 3.07, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate is sourced from PubChem (CID 11679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).