2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C22H36N5O8-3 — CID 58991912

About 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58991912) has the molecular formula C22H36N5O8-3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 58991912
• Molecular Formula: C22H36N5O8-3
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.26
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)C(=O)CNC(=O)C(C)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
• InChI: InChI=1S/C22H39N5O8/c1-16(2)18(28)12-23-22(35)17(3)27-10-8-25(14-20(31)32)6-4-24(13-19(29)30)5-7-26(9-11-27)15-21(33)34/h16-17H,4-15H2,1-3H3,(H,23,35)(H,29,30)(H,31,32)(H,33,34)/p-3
• InChIKey: YGUFPEDEZDBXNQ-UHFFFAOYSA-K
• XLogP: -5.81
• TPSA: 179.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58991912) is 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)C(=O)CNC(=O)C(C)N1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.

What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is YGUFPEDEZDBXNQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H39N5O8/c1-16(2)18(28)12-23-22(35)17(3)27-10-8-25(14-20(31)32)6-4-24(13-19(29)30)5-7-26(9-11-27)15-21(33)34/h16-17H,4-15H2,1-3H3,(H,23,35)(H,29,30)(H,31,32)(H,33,34)/p-3.

What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 498.56 g/mol, XLogP of -5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxylatomethyl)-7-[1-[(3-methyl-2-oxobutyl)amino]-1-oxopropan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58991912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).