N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide

C22H41N7O6 — CID 163415816

About N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide

N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide (PubChem CID 163415816) has the molecular formula C22H41N7O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide
• PubChem CID: 163415816
• Molecular Formula: C22H41N7O6
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.31
• IUPAC Name: N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide
• SMILES: CC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCC(C)OCCOCCn1cc(CN)nn1
• InChI: InChI=1S/C22H41N7O6/c1-17(35-12-11-33-10-9-29-14-19(13-24)27-28-29)6-8-25-21(31)15-34-16-22(32)26-20(18(2)30)5-3-4-7-23/h14,17,20H,3-13,15-16,23-24H2,1-2H3,(H,25,31)(H,26,32)/t17?,20-/m0/s1
• InChIKey: AEHFEECCRNYUKG-OZBJMMHXSA-N
• XLogP: -1.12
• TPSA: 185.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide?

The IUPAC name of N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide (CID 163415816) is N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide.

What is the SMILES notation for N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide?

The canonical SMILES for N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide is CC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCC(C)OCCOCCn1cc(CN)nn1.

What is the InChIKey of N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide?

The InChIKey is AEHFEECCRNYUKG-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H41N7O6/c1-17(35-12-11-33-10-9-29-14-19(13-24)27-28-29)6-8-25-21(31)15-34-16-22(32)26-20(18(2)30)5-3-4-7-23/h14,17,20H,3-13,15-16,23-24H2,1-2H3,(H,25,31)(H,26,32)/t17?,20-/m0/s1.

What are the key properties of N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide?

N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide has a molecular weight of 499.61 g/mol, XLogP of -1.12, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[4-(aminomethyl)triazol-1-yl]ethoxy]ethoxy]butyl]-2-[2-[[(3S)-7-amino-2-oxoheptan-3-yl]amino]-2-oxoethoxy]acetamide is sourced from PubChem (CID 163415816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).