2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H39N5O9 — CID 23371159

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)O)c2ccc(-c3ccccc3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H39N5O9/c36-26(35(22-30(43)44)25-8-6-24(7-9-25)23-4-2-1-3-5-23)18-31-10-12-32(19-27(37)38)14-16-34(21-29(41)42)17-15-33(13-11-31)20-28(39)40/h1-9H,10-22H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyHBAZGEPABAINNT-UHFFFAOYSA-N
MW613.67 g/mol
LogP0.25
Rot. Bonds12

About 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 23371159) has the molecular formula C30H39N5O9 and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID23371159
Molecular FormulaC30H39N5O9
Molecular Weight613.67 g/mol
Exact Mass613.27
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)O)c2ccc(-c3ccccc3)cc2)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H39N5O9/c36-26(35(22-30(43)44)25-8-6-24(7-9-25)23-4-2-1-3-5-23)18-31-10-12-32(19-27(37)38)14-16-34(21-29(41)42)17-15-33(13-11-31)20-28(39)40/h1-9H,10-22H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyHBAZGEPABAINNT-UHFFFAOYSA-N
XLogP0.25
TPSA182.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-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-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 23371159) is 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)N(CC(=O)O)c2ccc(-c3ccccc3)cc2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is HBAZGEPABAINNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O9/c36-26(35(22-30(43)44)25-8-6-24(7-9-25)23-4-2-1-3-5-23)18-31-10-12-32(19-27(37)38)14-16-34(21-29(41)42)17-15-33(13-11-31)20-28(39)40/h1-9H,10-22H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 613.67 g/mol, XLogP of 0.25, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[N-(carboxymethyl)-4-phenylanilino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 23371159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).