2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C25H45N9O5 — CID 90872071

About 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 90872071) has the molecular formula C25H45N9O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 90872071
• Molecular Formula: C25H45N9O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.35
• IUPAC Name: 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC1(NC(=O)CCCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)CNCCNCC(N)(CNCCN)NCN1
• InChI: InChI=1S/C25H45N9O5/c1-24(14-29-11-12-30-16-25(27,32-17-31-24)15-28-10-9-26)34-22(37)4-2-3-21(36)33-20(23(38)39)13-18-5-7-19(35)8-6-18/h5-8,20,28-32,35H,2-4,9-17,26-27H2,1H3,(H,33,36)(H,34,37)(H,38,39)
• InChIKey: KNRLNRFQRAIYGB-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 227.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	11
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 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 90872071) is 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC1(NC(=O)CCCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)CNCCNCC(N)(CNCCN)NCN1.

What is the InChIKey of 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is KNRLNRFQRAIYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N9O5/c1-24(14-29-11-12-30-16-25(27,32-17-31-24)15-28-10-9-26)34-22(37)4-2-3-21(36)33-20(23(38)39)13-18-5-7-19(35)8-6-18/h5-8,20,28-32,35H,2-4,9-17,26-27H2,1H3,(H,33,36)(H,34,37)(H,38,39).

What are the key properties of 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 551.69 g/mol, XLogP of -2.96, 13 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[11-amino-11-[(2-aminoethylamino)methyl]-4-methyl-1,3,6,9-tetrazacycloundec-4-yl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 90872071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).