2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C32H50N6O7S — CID 167140825

IUPAC2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NC3CCCCCCC3)cc2)C1
InChIInChI=1S/C32H50N6O7S/c39-19-18-37-15-14-35(22-29(40)41)12-13-36(23-30(42)43)16-17-38(24-31(44)45)28(21-37)20-25-8-10-27(11-9-25)34-32(46)33-26-6-4-2-1-3-5-7-26/h8-11,19,26,28H,1-7,12-18,20-24H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46)
InChIKeyMCUYSOSTSHHYDV-UHFFFAOYSA-N
MW662.85 g/mol
LogP1.67
Rot. Bonds12

About 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 167140825) has the molecular formula C32H50N6O7S and a molecular weight of 662.85 g/mol. Its IUPAC name is 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID167140825
Molecular FormulaC32H50N6O7S
Molecular Weight662.85 g/mol
Exact Mass662.35
IUPAC Name2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NC3CCCCCCC3)cc2)C1
InChIInChI=1S/C32H50N6O7S/c39-19-18-37-15-14-35(22-29(40)41)12-13-36(23-30(42)43)16-17-38(24-31(44)45)28(21-37)20-25-8-10-27(11-9-25)34-32(46)33-26-6-4-2-1-3-5-7-26/h8-11,19,26,28H,1-7,12-18,20-24H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46)
InChIKeyMCUYSOSTSHHYDV-UHFFFAOYSA-N
XLogP1.67
TPSA165.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.85
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 167140825) is 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(NC(=S)NC3CCCCCCC3)cc2)C1.
What is the InChIKey of 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MCUYSOSTSHHYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N6O7S/c39-19-18-37-15-14-35(22-29(40)41)12-13-36(23-30(42)43)16-17-38(24-31(44)45)28(21-37)20-25-8-10-27(11-9-25)34-32(46)33-26-6-4-2-1-3-5-7-26/h8-11,19,26,28H,1-7,12-18,20-24H2,(H,40,41)(H,42,43)(H,44,45)(H2,33,34,46).
What are the key properties of 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 662.85 g/mol, XLogP of 1.67, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7,10-bis(carboxymethyl)-6-[[4-(cyclooctylcarbamothioylamino)phenyl]methyl]-4-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 167140825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).