2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C22H37N5O9 — CID 58173677

IUPAC2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=CC(=O)NCCCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C22H37N5O9/c1-2-18(28)23-5-3-4-17-12-26(15-21(33)34)9-8-24(13-19(29)30)6-7-25(14-20(31)32)10-11-27(17)16-22(35)36/h2,17H,1,3-16H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHSLQZTATLJQMDN-UHFFFAOYSA-N
MW515.56 g/mol
LogP-2.00
Rot. Bonds13

About 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 58173677) has the molecular formula C22H37N5O9 and a molecular weight of 515.56 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID58173677
Molecular FormulaC22H37N5O9
Molecular Weight515.56 g/mol
Exact Mass515.26
IUPAC Name2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESC=CC(=O)NCCCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O
InChIInChI=1S/C22H37N5O9/c1-2-18(28)23-5-3-4-17-12-26(15-21(33)34)9-8-24(13-19(29)30)6-7-25(14-20(31)32)10-11-27(17)16-22(35)36/h2,17H,1,3-16H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyHSLQZTATLJQMDN-UHFFFAOYSA-N
XLogP-2.00
TPSA191.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 58173677) is 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=CC(=O)NCCCC1CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN1CC(=O)O.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HSLQZTATLJQMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O9/c1-2-18(28)23-5-3-4-17-12-26(15-21(33)34)9-8-24(13-19(29)30)6-7-25(14-20(31)32)10-11-27(17)16-22(35)36/h2,17H,1,3-16H2,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 515.56 g/mol, XLogP of -2.00, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 58173677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).