2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium

C56H80N14O17SY — CID 91866787

IUPAC2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium
SMILESCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.[Y]
InChIInChI=1S/C56H80N14O17S.Y/c1-6-41(64-54(82)42(7-2)63-46(72)31-67-16-18-68(32-47(73)74)20-22-70(34-49(77)78)23-21-69(19-17-67)33-48(75)76)53(81)58-13-12-57-45(71)9-8-24-87-38-25-35(3)51(36(4)26-38)88(85,86)65-43(55(83)84)29-61-52(80)40-30-66(5)44-27-37(10-11-39(44)50(40)79)28-62-56-59-14-15-60-56;/h10-11,14-15,25-27,30,41-43,65H,6-9,12-13,16-24,28-29,31-34H2,1-5H3,(H,57,71)(H,58,81)(H,61,80)(H,63,72)(H,64,82)(H,73,74)(H,75,76)(H,77,78)(H,83,84)(H2,59,60,62);
InChIKeySSOIXFQCHBXDHR-UHFFFAOYSA-N
MW1342.31 g/mol
LogP-1.69
Rot. Bonds32

About 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium

2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium (PubChem CID 91866787) has the molecular formula C56H80N14O17SY and a molecular weight of 1342.31 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium.

Molecular Properties

Compound Name2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium
PubChem CID91866787
Molecular FormulaC56H80N14O17SY
Molecular Weight1342.31 g/mol
Exact Mass1341.46
IUPAC Name2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium
SMILESCCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.[Y]
InChIInChI=1S/C56H80N14O17S.Y/c1-6-41(64-54(82)42(7-2)63-46(72)31-67-16-18-68(32-47(73)74)20-22-70(34-49(77)78)23-21-69(19-17-67)33-48(75)76)53(81)58-13-12-57-45(71)9-8-24-87-38-25-35(3)51(36(4)26-38)88(85,86)65-43(55(83)84)29-61-52(80)40-30-66(5)44-27-37(10-11-39(44)50(40)79)28-62-56-59-14-15-60-56;/h10-11,14-15,25-27,30,41-43,65H,6-9,12-13,16-24,28-29,31-34H2,1-5H3,(H,57,71)(H,58,81)(H,61,80)(H,63,72)(H,64,82)(H,73,74)(H,75,76)(H,77,78)(H,83,84)(H2,59,60,62);
InChIKeySSOIXFQCHBXDHR-UHFFFAOYSA-N
XLogP-1.69
TPSA425.77 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.31
LogP ≤ 5-1.69
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium?
The IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium (CID 91866787) is 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium.
What is the SMILES notation for 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium?
The canonical SMILES for 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium is CCC(NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)NC(CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.[Y].
What is the InChIKey of 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium?
The InChIKey is SSOIXFQCHBXDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N14O17S.Y/c1-6-41(64-54(82)42(7-2)63-46(72)31-67-16-18-68(32-47(73)74)20-22-70(34-49(77)78)23-21-69(19-17-67)33-48(75)76)53(81)58-13-12-57-45(71)9-8-24-87-38-25-35(3)51(36(4)26-38)88(85,86)65-43(55(83)84)29-61-52(80)40-30-66(5)44-27-37(10-11-39(44)50(40)79)28-62-56-59-14-15-60-56;/h10-11,14-15,25-27,30,41-43,65H,6-9,12-13,16-24,28-29,31-34H2,1-5H3,(H,57,71)(H,58,81)(H,61,80)(H,63,72)(H,64,82)(H,73,74)(H,75,76)(H,77,78)(H,83,84)(H2,59,60,62);.
What are the key properties of 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium?
2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium has a molecular weight of 1342.31 g/mol, XLogP of -1.69, 32 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;yttrium is sourced from PubChem (CID 91866787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).