N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane

C30H51N7O4 — CID 143925178

About N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane

N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane (PubChem CID 143925178) has the molecular formula C30H51N7O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
• PubChem CID: 143925178
• Molecular Formula: C30H51N7O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.40
• IUPAC Name: N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
• SMILES: CC.CCCCCCC(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C28H45N7O4.C2H6/c1-2-3-4-8-16-24(36)33-22(19-20-12-6-5-7-13-20)27(39)35-18-10-9-15-23(35)26(38)34-21(25(29)37)14-11-17-32-28(30)31;1-2/h5-7,12-13,21-23H,2-4,8-11,14-19H2,1H3,(H2,29,37)(H,33,36)(H,34,38)(H4,30,31,32);1-2H3
• InChIKey: GSZWRXYRIFWJFV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 186.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane?

The IUPAC name of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane (CID 143925178) is N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane.

What is the SMILES notation for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane?

The canonical SMILES for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane is CC.CCCCCCC(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane?

The InChIKey is GSZWRXYRIFWJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O4.C2H6/c1-2-3-4-8-16-24(36)33-22(19-20-12-6-5-7-13-20)27(39)35-18-10-9-15-23(35)26(38)34-21(25(29)37)14-11-17-32-28(30)31;1-2/h5-7,12-13,21-23H,2-4,8-11,14-19H2,1H3,(H2,29,37)(H,33,36)(H,34,38)(H4,30,31,32);1-2H3.

What are the key properties of N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane?

N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane has a molecular weight of 573.78 g/mol, XLogP of 2.12, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane is sourced from PubChem (CID 143925178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).