[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

C21H35N5O6 — CID 68699305

About [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid

[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 68699305) has the molecular formula C21H35N5O6 and a molecular weight of 453.54 g/mol. Its IUPAC name is [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 68699305
• Molecular Formula: C21H35N5O6
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.26
• IUPAC Name: [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCOC(CN(C(=O)C(Cc1cccnc1)NC(=O)C(CN)NC(=O)O)C(C)C)OCC
• InChI: InChI=1S/C21H35N5O6/c1-5-31-18(32-6-2)13-26(14(3)4)20(28)16(10-15-8-7-9-23-12-15)24-19(27)17(11-22)25-21(29)30/h7-9,12,14,16-18,25H,5-6,10-11,13,22H2,1-4H3,(H,24,27)(H,29,30)
• InChIKey: HFCHLNAXVTVSLD-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 156.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid (CID 68699305) is [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is CCOC(CN(C(=O)C(Cc1cccnc1)NC(=O)C(CN)NC(=O)O)C(C)C)OCC.

What is the InChIKey of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is HFCHLNAXVTVSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O6/c1-5-31-18(32-6-2)13-26(14(3)4)20(28)16(10-15-8-7-9-23-12-15)24-19(27)17(11-22)25-21(29)30/h7-9,12,14,16-18,25H,5-6,10-11,13,22H2,1-4H3,(H,24,27)(H,29,30).

What are the key properties of [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid?

[3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 453.54 g/mol, XLogP of 0.34, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[[1-[2,2-diethoxyethyl(propan-2-yl)amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 68699305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).