2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H47N5O8 — CID 123583698

About 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 123583698) has the molecular formula C25H47N5O8 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 123583698
• Molecular Formula: C25H47N5O8
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.34
• IUPAC Name: 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCOC(C)(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H47N5O8/c1-4-5-16-38-25(2,3)6-7-26-21(31)17-27-8-10-28(18-22(32)33)12-14-30(20-24(36)37)15-13-29(11-9-27)19-23(34)35/h4-20H2,1-3H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37)
• InChIKey: FIBBUELJFRWZCW-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 163.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 123583698) is 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCOC(C)(C)CCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FIBBUELJFRWZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O8/c1-4-5-16-38-25(2,3)6-7-26-21(31)17-27-8-10-28(18-22(32)33)12-14-30(20-24(36)37)15-13-29(11-9-27)19-23(34)35/h4-20H2,1-3H3,(H,26,31)(H,32,33)(H,34,35)(H,36,37).

What are the key properties of 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 545.68 g/mol, XLogP of -0.44, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 123583698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).