N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C28H60N12O4 — CID 101418883

About N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide

N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 101418883) has the molecular formula C28H60N12O4 and a molecular weight of 628.87 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• PubChem CID: 101418883
• Molecular Formula: C28H60N12O4
• Molecular Weight: 628.87 g/mol
• Exact Mass: 628.49
• IUPAC Name: N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• SMILES: NCCCNC(=O)CN1CCN(CC(=O)NCCCN)CCN(CC(=O)NCCCN)CCN(CC(=O)NCCCN)CC1
• InChI: InChI=1S/C28H60N12O4/c29-5-1-9-33-25(41)21-37-13-15-38(22-26(42)34-10-2-6-30)17-19-40(24-28(44)36-12-4-8-32)20-18-39(16-14-37)23-27(43)35-11-3-7-31/h1-24,29-32H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44)
• InChIKey: SMYCJYXIQVTDRQ-UHFFFAOYSA-N
• XLogP: -4.93
• TPSA: 233.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.87
LogP ≤ 5	-4.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The IUPAC name of N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 101418883) is N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

What is the SMILES notation for N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The canonical SMILES for N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is NCCCNC(=O)CN1CCN(CC(=O)NCCCN)CCN(CC(=O)NCCCN)CCN(CC(=O)NCCCN)CC1.

What is the InChIKey of N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The InChIKey is SMYCJYXIQVTDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N12O4/c29-5-1-9-33-25(41)21-37-13-15-38(22-26(42)34-10-2-6-30)17-19-40(24-28(44)36-12-4-8-32)20-18-39(16-14-37)23-27(43)35-11-3-7-31/h1-24,29-32H2,(H,33,41)(H,34,42)(H,35,43)(H,36,44).

What are the key properties of N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 628.87 g/mol, XLogP of -4.93, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-aminopropyl)-2-[4,7,10-tris[2-(3-aminopropylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 101418883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).