2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H38N6O13 — CID 58779872

About 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58779872) has the molecular formula C24H38N6O13 and a molecular weight of 618.60 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 58779872
• Molecular Formula: C24H38N6O13
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.25
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)NCC(O)C2OC(=O)C(O)=C2O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C24H38N6O13/c31-15(23-21(40)22(41)24(42)43-23)9-25-16(32)10-26-17(33)11-27-1-3-28(12-18(34)35)5-7-30(14-20(38)39)8-6-29(4-2-27)13-19(36)37/h15,23,31,40-41H,1-14H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39)
• InChIKey: RPYYBKBLWRZSFL-UHFFFAOYSA-N
• XLogP: -4.69
• TPSA: 270.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	-4.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58779872) is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCC(=O)NCC(O)C2OC(=O)C(O)=C2O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RPYYBKBLWRZSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O13/c31-15(23-21(40)22(41)24(42)43-23)9-25-16(32)10-26-17(33)11-27-1-3-28(12-18(34)35)5-7-30(14-20(38)39)8-6-29(4-2-27)13-19(36)37/h15,23,31,40-41H,1-14H2,(H,25,32)(H,26,33)(H,34,35)(H,36,37)(H,38,39).

What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 618.60 g/mol, XLogP of -4.69, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58779872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).