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

C60H89F3N14O19S — CID 91510427

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

2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 91510427) has the molecular formula C60H89F3N14O19S and a molecular weight of 1399.51 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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 Name: 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 91510427
• Molecular Formula: C60H89F3N14O19S
• Molecular Weight: 1399.51 g/mol
• Exact Mass: 1398.61
• IUPAC Name: 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)NC(CC)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H58N10O11S.C15H30N4O6.C2HF3O2/c1-7-31(51-41(59)32(8-2)50-35(54)9-3)40(58)45-15-14-44-36(55)11-10-18-64-28-19-25(4)38(26(5)20-28)65(62,63)52-33(42(60)61)23-48-39(57)30-24-53(6)34-21-27(12-13-29(34)37(30)56)22-49-43-46-16-17-47-43;1-16-2-4-17(10-13(20)21)6-8-19(12-15(24)25)9-7-18(5-3-16)11-14(22)23;3-2(4,5)1(6)7/h12-13,16-17,19-21,24,31-33,52H,7-11,14-15,18,22-23H2,1-6H3,(H,44,55)(H,45,58)(H,48,57)(H,50,54)(H,51,59)(H,60,61)(H2,46,47,49);13,20-21H,2-12H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t31?,32?,33-;;/m0../s1
• InChIKey: SLQCRYYGPXNJQL-IKTZPIJJSA-N
• XLogP: -0.81
• TPSA: 466.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.51
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 91510427) is 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CCC(=O)NC(CC)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(C)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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 SLQCRYYGPXNJQL-IKTZPIJJSA-N. The full InChI is InChI=1S/C43H58N10O11S.C15H30N4O6.C2HF3O2/c1-7-31(51-41(59)32(8-2)50-35(54)9-3)40(58)45-15-14-44-36(55)11-10-18-64-28-19-25(4)38(26(5)20-28)65(62,63)52-33(42(60)61)23-48-39(57)30-24-53(6)34-21-27(12-13-29(34)37(30)56)22-49-43-46-16-17-47-43;1-16-2-4-17(10-13(20)21)6-8-19(12-15(24)25)9-7-18(5-3-16)11-14(22)23;3-2(4,5)1(6)7/h12-13,16-17,19-21,24,31-33,52H,7-11,14-15,18,22-23H2,1-6H3,(H,44,55)(H,45,58)(H,48,57)(H,50,54)(H,51,59)(H,60,61)(H2,46,47,49);13,20-21H,2-12H2,1H3,(H,22,23)(H,24,25);(H,6,7)/t31?,32?,33-;;/m0../s1.

What are the key properties of 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?

2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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 1399.51 g/mol, XLogP of -0.81, 31 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethyl)-7-(2,2-dihydroxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(2S)-2-[[2,6-dimethyl-4-[4-oxo-4-[2-[2-[2-(propanoylamino)butanoylamino]butanoylamino]ethylamino]butoxy]phenyl]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 91510427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).