2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone

C25H45N5O8 — CID 177242208

About 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone

2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone (PubChem CID 177242208) has the molecular formula C25H45N5O8 and a molecular weight of 543.66 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone
• PubChem CID: 177242208
• Molecular Formula: C25H45N5O8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.33
• IUPAC Name: 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone
• SMILES: CC(=O)C1CCC(C)CC1.NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C16H29N5O7.C9H16O/c17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26;1-7-3-5-9(6-4-7)8(2)10/h1-12H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28);7,9H,3-6H2,1-2H3
• InChIKey: JTIOQNAQPIEVOY-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 185.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone (CID 177242208) is 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone.

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

The canonical SMILES for 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone is CC(=O)C1CCC(C)CC1.NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

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

The InChIKey is JTIOQNAQPIEVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7.C9H16O/c17-13(22)9-18-1-3-19(10-14(23)24)5-7-21(12-16(27)28)8-6-20(4-2-18)11-15(25)26;1-7-3-5-9(6-4-7)8(2)10/h1-12H2,(H2,17,22)(H,23,24)(H,25,26)(H,27,28);7,9H,3-6H2,1-2H3.

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

2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone has a molecular weight of 543.66 g/mol, XLogP of -0.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-amino-2-oxoethyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;1-(4-methylcyclohexyl)ethanone is sourced from PubChem (CID 177242208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).