2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid

C23H39N5O9 — CID 172771892

About 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid

2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid (PubChem CID 172771892) has the molecular formula C23H39N5O9 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid
• PubChem CID: 172771892
• Molecular Formula: C23H39N5O9
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid
• SMILES: CC(=O)ON1CCN(CC(=O)N(CC(=O)O)C2CCCC2)CCN(OC(C)=O)CCN(OC(C)=O)CC1
• InChI: InChI=1S/C23H39N5O9/c1-18(29)35-25-10-8-24(16-22(32)28(17-23(33)34)21-6-4-5-7-21)9-11-26(36-19(2)30)13-15-27(14-12-25)37-20(3)31/h21H,4-17H2,1-3H3,(H,33,34)
• InChIKey: NBKZGKWJXCISEK-UHFFFAOYSA-N
• XLogP: -0.50
• TPSA: 149.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid?

The IUPAC name of 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid (CID 172771892) is 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid.

What is the SMILES notation for 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid?

The canonical SMILES for 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid is CC(=O)ON1CCN(CC(=O)N(CC(=O)O)C2CCCC2)CCN(OC(C)=O)CCN(OC(C)=O)CC1.

What is the InChIKey of 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid?

The InChIKey is NBKZGKWJXCISEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O9/c1-18(29)35-25-10-8-24(16-22(32)28(17-23(33)34)21-6-4-5-7-21)9-11-26(36-19(2)30)13-15-27(14-12-25)37-20(3)31/h21H,4-17H2,1-3H3,(H,33,34).

What are the key properties of 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid?

2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid has a molecular weight of 529.59 g/mol, XLogP of -0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopentyl-[2-(4,7,10-triacetyloxy-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 172771892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).