6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

C39H55N9O11S — CID 59309379

IUPAC6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCc1ccc(-c2cc(CNCC(=O)NCCCCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C39H55N9O11S/c1-28-5-7-29(8-6-28)34-22-30(43-48(34)31-9-11-32(12-10-31)60(40,58)59)23-41-24-35(49)42-13-3-2-4-33(39(56)57)47-20-18-45(26-37(52)53)16-14-44(25-36(50)51)15-17-46(19-21-47)27-38(54)55/h5-12,22,33,41H,2-4,13-21,23-27H2,1H3,(H,42,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,40,58,59)
InChIKeyUVTRGJGVSQQZOI-UHFFFAOYSA-N
MW857.99 g/mol
LogP-0.20
Rot. Bonds20

About 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid

6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (PubChem CID 59309379) has the molecular formula C39H55N9O11S and a molecular weight of 857.99 g/mol. Its IUPAC name is 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
PubChem CID59309379
Molecular FormulaC39H55N9O11S
Molecular Weight857.99 g/mol
Exact Mass857.37
IUPAC Name6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
SMILESCc1ccc(-c2cc(CNCC(=O)NCCCCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C39H55N9O11S/c1-28-5-7-29(8-6-28)34-22-30(43-48(34)31-9-11-32(12-10-31)60(40,58)59)23-41-24-35(49)42-13-3-2-4-33(39(56)57)47-20-18-45(26-37(52)53)16-14-44(25-36(50)51)15-17-46(19-21-47)27-38(54)55/h5-12,22,33,41H,2-4,13-21,23-27H2,1H3,(H,42,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,40,58,59)
InChIKeyUVTRGJGVSQQZOI-UHFFFAOYSA-N
XLogP-0.20
TPSA281.27 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.99
LogP ≤ 5-0.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid with MolForge

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Related Compounds

2-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 69435721
S-[2-[[2-[[2-[[2-[6-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carbonyl]amino]hexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl] ethanethioate
CID 118604686
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-[5-(2-methylpropanoylamino)pentylamino]-5-oxopentanoic acid
CID 166544505
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
CID 68818610
2-[4-(carboxymethyl)-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]-5-[3-[2-[2-[3-[(4-methylbenzoyl)amino]propoxy]ethoxy]ethoxy]propylamino]-5-oxopentanoic acid
CID 163887584
ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
CID 67976021
N-[7-[[5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]heptyl]cyclopentanecarboxamide
CID 163249475
2-[4-(2,4-dimethylphenyl)piperazin-1-yl]-N-[[5-(4-methanethioylphenyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 87507494
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]-N-methylacetamide
CID 139817998
4-[3-(difluoromethyl)-1-(4-sulfamoylphenyl)pyrazol-5-yl]benzoic acid
CID 10668272

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The IUPAC name of 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid (CID 59309379) is 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid.
What is the SMILES notation for 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The canonical SMILES for 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is Cc1ccc(-c2cc(CNCC(=O)NCCCCC(C(=O)O)N3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
The InChIKey is UVTRGJGVSQQZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N9O11S/c1-28-5-7-29(8-6-28)34-22-30(43-48(34)31-9-11-32(12-10-31)60(40,58)59)23-41-24-35(49)42-13-3-2-4-33(39(56)57)47-20-18-45(26-37(52)53)16-14-44(25-36(50)51)15-17-46(19-21-47)27-38(54)55/h5-12,22,33,41H,2-4,13-21,23-27H2,1H3,(H,42,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H2,40,58,59).
What are the key properties of 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid?
6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid has a molecular weight of 857.99 g/mol, XLogP of -0.20, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methylamino]acetyl]amino]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid is sourced from PubChem (CID 59309379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).