N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide

C20H31N7O7S — CID 54336620

About N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide

N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide (PubChem CID 54336620) has the molecular formula C20H31N7O7S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
• PubChem CID: 54336620
• Molecular Formula: C20H31N7O7S
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide
• SMILES: N/C(=N\CCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O)N[N+](=O)[O-]
• InChI: InChI=1S/C20H31N7O7S/c21-20(24-27(31)32)22-10-4-8-16(13-28)23-18(29)12-26-11-5-9-17(19(26)30)25-35(33,34)14-15-6-2-1-3-7-15/h1-3,6-7,16-17,25,28H,4-5,8-14H2,(H,23,29)(H3,21,22,24)
• InChIKey: TVXURAPXJVZPBG-UHFFFAOYSA-N
• XLogP: -1.55
• TPSA: 209.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?

The IUPAC name of N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide (CID 54336620) is N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide.

What is the SMILES notation for N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?

The canonical SMILES for N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide is N/C(=N\CCCC(CO)NC(=O)CN1CCCC(NS(=O)(=O)Cc2ccccc2)C1=O)N[N+](=O)[O-].

What is the InChIKey of N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?

The InChIKey is TVXURAPXJVZPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O7S/c21-20(24-27(31)32)22-10-4-8-16(13-28)23-18(29)12-26-11-5-9-17(19(26)30)25-35(33,34)14-15-6-2-1-3-7-15/h1-3,6-7,16-17,25,28H,4-5,8-14H2,(H,23,29)(H3,21,22,24).

What are the key properties of N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide?

N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide has a molecular weight of 513.58 g/mol, XLogP of -1.55, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[amino(nitramido)methylidene]amino]-1-hydroxypentan-2-yl]-2-[3-(benzylsulfonylamino)-2-oxopiperidin-1-yl]acetamide is sourced from PubChem (CID 54336620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).