2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid

C23H43N5O12 — CID 11135634

About 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid

2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid (PubChem CID 11135634) has the molecular formula C23H43N5O12 and a molecular weight of 581.62 g/mol. Its IUPAC name is 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
• PubChem CID: 11135634
• Molecular Formula: C23H43N5O12
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.29
• IUPAC Name: 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
• SMILES: O=C(CN1CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CC1)NCCOCCO
• InChI: InChI=1S/C23H43N5O12/c29-10-12-40-11-1-24-20(33)13-25-2-4-26(17(14-30)21(34)35)6-8-28(19(16-32)23(38)39)9-7-27(5-3-25)18(15-31)22(36)37/h17-19,29-32H,1-16H2,(H,24,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: QSZIZUBNIXKUSL-UHFFFAOYSA-N
• XLogP: -5.33
• TPSA: 244.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	-5.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?

The IUPAC name of 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid (CID 11135634) is 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid is O=C(CN1CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CCN(C(CO)C(=O)O)CC1)NCCOCCO.

What is the InChIKey of 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?

The InChIKey is QSZIZUBNIXKUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O12/c29-10-12-40-11-1-24-20(33)13-25-2-4-26(17(14-30)21(34)35)6-8-28(19(16-32)23(38)39)9-7-27(5-3-25)18(15-31)22(36)37/h17-19,29-32H,1-16H2,(H,24,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid?

2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid has a molecular weight of 581.62 g/mol, XLogP of -5.33, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(1-carboxy-2-hydroxyethyl)-10-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 11135634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).