2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C30H41N7O10 — CID 10212838

IUPAC2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2ccccc2cc1C(=O)NNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H41N7O10/c1-47-24-15-22-5-3-2-4-21(22)14-23(24)30(46)33-32-25(38)16-31-26(39)17-34-6-8-35(18-27(40)41)10-12-37(20-29(44)45)13-11-36(9-7-34)19-28(42)43/h2-5,14-15H,6-13,16-20H2,1H3,(H,31,39)(H,32,38)(H,33,46)(H,40,41)(H,42,43)(H,44,45)
InChIKeySMAOYBUKGDLXDD-UHFFFAOYSA-N
MW659.70 g/mol
LogP-1.80
Rot. Bonds12

About 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 10212838) has the molecular formula C30H41N7O10 and a molecular weight of 659.70 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID10212838
Molecular FormulaC30H41N7O10
Molecular Weight659.70 g/mol
Exact Mass659.29
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1cc2ccccc2cc1C(=O)NNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C30H41N7O10/c1-47-24-15-22-5-3-2-4-21(22)14-23(24)30(46)33-32-25(38)16-31-26(39)17-34-6-8-35(18-27(40)41)10-12-37(20-29(44)45)13-11-36(9-7-34)19-28(42)43/h2-5,14-15H,6-13,16-20H2,1H3,(H,31,39)(H,32,38)(H,33,46)(H,40,41)(H,42,43)(H,44,45)
InChIKeySMAOYBUKGDLXDD-UHFFFAOYSA-N
XLogP-1.80
TPSA221.39 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500659.70
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-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-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 10212838) is 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1cc2ccccc2cc1C(=O)NNC(=O)CNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is SMAOYBUKGDLXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O10/c1-47-24-15-22-5-3-2-4-21(22)14-23(24)30(46)33-32-25(38)16-31-26(39)17-34-6-8-35(18-27(40)41)10-12-37(20-29(44)45)13-11-36(9-7-34)19-28(42)43/h2-5,14-15H,6-13,16-20H2,1H3,(H,31,39)(H,32,38)(H,33,46)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 659.70 g/mol, XLogP of -1.80, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[2-[[2-[2-(3-methoxynaphthalene-2-carbonyl)hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 10212838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).