2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C58H83F3N14O19S — CID 90776979

IUPAC2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
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.O=C(O)C(F)(F)F
InChIInChI=1S/C56H82N14O17S.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-15,25-27,30,41-43,47,65,73-74H,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,75,76)(H,77,78)(H,83,84)(H2,59,60,62);(H,6,7)
InChIKeyYSFHGXSUHFCJKA-UHFFFAOYSA-N
MW1369.44 g/mol
LogP-1.83
Rot. Bonds32

About 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 90776979) has the molecular formula C58H83F3N14O19S and a molecular weight of 1369.44 g/mol. Its IUPAC name is 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID90776979
Molecular FormulaC58H83F3N14O19S
Molecular Weight1369.44 g/mol
Exact Mass1368.56
IUPAC Name2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
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.O=C(O)C(F)(F)F
InChIInChI=1S/C56H82N14O17S.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-15,25-27,30,41-43,47,65,73-74H,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,75,76)(H,77,78)(H,83,84)(H2,59,60,62);(H,6,7)
InChIKeyYSFHGXSUHFCJKA-UHFFFAOYSA-N
XLogP-1.83
TPSA466.23 Ų
H-Bond Donors14
H-Bond Acceptors22
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.44
LogP ≤ 5-1.83
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 90776979) is 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid 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.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YSFHGXSUHFCJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82N14O17S.C2HF3O2/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;3-2(4,5)1(6)7/h10-11,14-15,25-27,30,41-43,47,65,73-74H,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,75,76)(H,77,78)(H,83,84)(H2,59,60,62);(H,6,7).
What are the key properties of 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1369.44 g/mol, XLogP of -1.83, 32 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-[2-[2-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butanoylamino]butanoylamino]ethylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90776979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).