3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C48H67N11O13S — CID 20614184

IUPAC3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CN1CCN(CC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C48H67N11O13S/c1-32-22-33(2)45(34(3)23-32)73(68,69)54-38(47(66)67)26-52-46(65)37-27-59(39-24-35(8-9-36(39)44(37)64)25-53-48-50-11-12-51-48)13-7-10-49-40(60)28-55-14-16-56(29-41(61)70-4)18-20-58(31-43(63)72-6)21-19-57(17-15-55)30-42(62)71-5/h8-9,11-12,22-24,27,38,54H,7,10,13-21,25-26,28-31H2,1-6H3,(H,49,60)(H,52,65)(H,66,67)(H2,50,51,53)
InChIKeyUBQSNQMBXLDYCZ-UHFFFAOYSA-N
MW1038.19 g/mol
LogP-0.33
Rot. Bonds22

About 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 20614184) has the molecular formula C48H67N11O13S and a molecular weight of 1038.19 g/mol. Its IUPAC name is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
PubChem CID20614184
Molecular FormulaC48H67N11O13S
Molecular Weight1038.19 g/mol
Exact Mass1037.46
IUPAC Name3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
SMILESCOC(=O)CN1CCN(CC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1
InChIInChI=1S/C48H67N11O13S/c1-32-22-33(2)45(34(3)23-32)73(68,69)54-38(47(66)67)26-52-46(65)37-27-59(39-24-35(8-9-36(39)44(37)64)25-53-48-50-11-12-51-48)13-7-10-49-40(60)28-55-14-16-56(29-41(61)70-4)18-20-58(31-43(63)72-6)21-19-57(17-15-55)30-42(62)71-5/h8-9,11-12,22-24,27,38,54H,7,10,13-21,25-26,28-31H2,1-6H3,(H,49,60)(H,52,65)(H,66,67)(H2,50,51,53)
InChIKeyUBQSNQMBXLDYCZ-UHFFFAOYSA-N
XLogP-0.33
TPSA296.24 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001038.19
LogP ≤ 5-0.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 20614184) is 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is COC(=O)CN1CCN(CC(=O)NCCCn2cc(C(=O)NCC(NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)c(=O)c3ccc(CNc4ncc[nH]4)cc32)CCN(CC(=O)OC)CCN(CC(=O)OC)CC1.
What is the InChIKey of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
The InChIKey is UBQSNQMBXLDYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N11O13S/c1-32-22-33(2)45(34(3)23-32)73(68,69)54-38(47(66)67)26-52-46(65)37-27-59(39-24-35(8-9-36(39)44(37)64)25-53-48-50-11-12-51-48)13-7-10-49-40(60)28-55-14-16-56(29-41(61)70-4)18-20-58(31-43(63)72-6)21-19-57(17-15-55)30-42(62)71-5/h8-9,11-12,22-24,27,38,54H,7,10,13-21,25-26,28-31H2,1-6H3,(H,49,60)(H,52,65)(H,66,67)(H2,50,51,53).
What are the key properties of 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?
3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 1038.19 g/mol, XLogP of -0.33, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[3-[[2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]quinoline-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 20614184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).