2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid

C22H45N5O8 — CID 172595597

About 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid

2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid (PubChem CID 172595597) has the molecular formula C22H45N5O8 and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid
• PubChem CID: 172595597
• Molecular Formula: C22H45N5O8
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.33
• IUPAC Name: 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid
• SMILES: CC(C)CCNC(=O)CCOCCOCCOCCOCCOC/C(N)=C/N(N)CCNC(=O)O
• InChI: InChI=1S/C22H45N5O8/c1-19(2)3-5-25-21(28)4-8-31-9-10-32-11-12-33-13-14-34-15-16-35-18-20(23)17-27(24)7-6-26-22(29)30/h17,19,26H,3-16,18,23-24H2,1-2H3,(H,25,28)(H,29,30)/b20-17-
• InChIKey: NTOMJGGVLAKNAK-JZJYNLBNSA-N
• XLogP: -0.13
• TPSA: 179.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid?

The IUPAC name of 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid (CID 172595597) is 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid.

What is the SMILES notation for 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid?

The canonical SMILES for 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid is CC(C)CCNC(=O)CCOCCOCCOCCOCCOC/C(N)=C/N(N)CCNC(=O)O.

What is the InChIKey of 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid?

The InChIKey is NTOMJGGVLAKNAK-JZJYNLBNSA-N. The full InChI is InChI=1S/C22H45N5O8/c1-19(2)3-5-25-21(28)4-8-31-9-10-32-11-12-33-13-14-34-15-16-35-18-20(23)17-27(24)7-6-26-22(29)30/h17,19,26H,3-16,18,23-24H2,1-2H3,(H,25,28)(H,29,30)/b20-17-.

What are the key properties of 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid?

2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid has a molecular weight of 507.63 g/mol, XLogP of -0.13, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-2-amino-3-[2-[2-[2-[2-[3-(3-methylbutylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-enyl]amino]ethylcarbamic acid is sourced from PubChem (CID 172595597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).