acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H39N5O9 — CID 142926853

About acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142926853) has the molecular formula C26H39N5O9 and a molecular weight of 565.62 g/mol. Its IUPAC name is acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 142926853
• Molecular Formula: C26H39N5O9
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.27
• IUPAC Name: acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C=CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCNCCN(CC(=O)O)CCN2CC(=O)O)cc1.CC(=O)O
• InChI: InChI=1S/C24H35N5O7.C2H4O2/c1-2-21(30)26-19-5-3-18(4-6-19)13-20-14-28(16-23(33)34)10-8-25-7-9-27(15-22(31)32)11-12-29(20)17-24(35)36;1-2(3)4/h2-6,20,25H,1,7-17H2,(H,26,30)(H,31,32)(H,33,34)(H,35,36);1H3,(H,3,4)
• InChIKey: RQUGMACDFAWWGB-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 200.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142926853) is acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=CC(=O)Nc1ccc(CC2CN(CC(=O)O)CCNCCN(CC(=O)O)CCN2CC(=O)O)cc1.CC(=O)O.

What is the InChIKey of acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is RQUGMACDFAWWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7.C2H4O2/c1-2-21(30)26-19-5-3-18(4-6-19)13-20-14-28(16-23(33)34)10-8-25-7-9-27(15-22(31)32)11-12-29(20)17-24(35)36;1-2(3)4/h2-6,20,25H,1,7-17H2,(H,26,30)(H,31,32)(H,33,34)(H,35,36);1H3,(H,3,4).

What are the key properties of acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 565.62 g/mol, XLogP of -0.42, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-[4,7-bis(carboxymethyl)-5-[[4-(prop-2-enoylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 142926853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).