2-[4,7-bis(carboxylatomethyl)-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]acetate

C24H35N6O13-3 — CID 58779871

About 2-[4,7-bis(carboxylatomethyl)-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]acetate

2-[4,7-bis(carboxylatomethyl)-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]acetate (PubChem CID 58779871) has the molecular formula C24H35N6O13-3 and a molecular weight of 615.57 g/mol. Its IUPAC name is 2-[4,7-bis(carboxylatomethyl)-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]acetate.

Molecular Properties

• Compound Name: 2-[4,7-bis(carboxylatomethyl)-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]acetate
• PubChem CID: 58779871
• Molecular Formula: C24H35N6O13-3
• Molecular Weight: 615.57 g/mol
• Exact Mass: 615.23
• IUPAC Name: 2-[4,7-bis(carboxylatomethyl)-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]acetate
• 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)/p-3
• InChIKey: RPYYBKBLWRZSFL-UHFFFAOYSA-K
• XLogP: -8.70
• TPSA: 278.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.57
LogP ≤ 5	-8.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxylatomethyl)-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]acetate?

The IUPAC name of 2-[4,7-bis(carboxylatomethyl)-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]acetate (CID 58779871) is 2-[4,7-bis(carboxylatomethyl)-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]acetate.

What is the SMILES notation for 2-[4,7-bis(carboxylatomethyl)-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]acetate?

The canonical SMILES for 2-[4,7-bis(carboxylatomethyl)-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]acetate 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(carboxylatomethyl)-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]acetate?

The InChIKey is RPYYBKBLWRZSFL-UHFFFAOYSA-K. 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)/p-3.

What are the key properties of 2-[4,7-bis(carboxylatomethyl)-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]acetate?

2-[4,7-bis(carboxylatomethyl)-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]acetate has a molecular weight of 615.57 g/mol, XLogP of -8.70, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,7-bis(carboxylatomethyl)-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]acetate is sourced from PubChem (CID 58779871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).