(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C64H95F6N11O20S2 — CID 87708249

IUPAC(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2CC(=O)c3ccc(CNc4ncc[nH]4)cc3N2CCCC[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C60H93N11O16S2.2C2HF3O2/c1-40-29-41(2)54(42(3)30-40)89(83,84)66-46(56(78)79)34-63-55(77)48-32-49(72)45-17-16-43(33-64-57-61-18-19-62-57)31-47(45)71(48)20-14-13-15-44(39-88(80,81)82)65-50(73)35-67-21-23-68(36-51(74)85-58(4,5)6)25-27-70(38-53(76)87-60(10,11)12)28-26-69(24-22-67)37-52(75)86-59(7,8)9;2*3-2(4,5)1(6)7/h16-19,29-31,44,46,48,66H,13-15,20-28,32-39H2,1-12H3,(H,63,77)(H,65,73)(H,78,79)(H2,61,62,64)(H,80,81,82);2*(H,6,7)/t44-,46+,48?;;/m1../s1
InChIKeyPBFBBUQMOVEHRA-BOXQYQEESA-N
MW1516.64 g/mol
LogP4.31
Rot. Bonds26

About (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87708249) has the molecular formula C64H95F6N11O20S2 and a molecular weight of 1516.64 g/mol. Its IUPAC name is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87708249
Molecular FormulaC64H95F6N11O20S2
Molecular Weight1516.64 g/mol
Exact Mass1515.61
IUPAC Name(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2CC(=O)c3ccc(CNc4ncc[nH]4)cc3N2CCCC[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C60H93N11O16S2.2C2HF3O2/c1-40-29-41(2)54(42(3)30-40)89(83,84)66-46(56(78)79)34-63-55(77)48-32-49(72)45-17-16-43(33-64-57-61-18-19-62-57)31-47(45)71(48)20-14-13-15-44(39-88(80,81)82)65-50(73)35-67-21-23-68(36-51(74)85-58(4,5)6)25-27-70(38-53(76)87-60(10,11)12)28-26-69(24-22-67)37-52(75)86-59(7,8)9;2*3-2(4,5)1(6)7/h16-19,29-31,44,46,48,66H,13-15,20-28,32-39H2,1-12H3,(H,63,77)(H,65,73)(H,78,79)(H2,61,62,64)(H,80,81,82);2*(H,6,7)/t44-,46+,48?;;/m1../s1
InChIKeyPBFBBUQMOVEHRA-BOXQYQEESA-N
XLogP4.31
TPSA423.52 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.64
LogP ≤ 54.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87708249) is (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2CC(=O)c3ccc(CNc4ncc[nH]4)cc3N2CCCC[C@H](CS(=O)(=O)O)NC(=O)CN2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)C(=O)O)c(C)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PBFBBUQMOVEHRA-BOXQYQEESA-N. The full InChI is InChI=1S/C60H93N11O16S2.2C2HF3O2/c1-40-29-41(2)54(42(3)30-40)89(83,84)66-46(56(78)79)34-63-55(77)48-32-49(72)45-17-16-43(33-64-57-61-18-19-62-57)31-47(45)71(48)20-14-13-15-44(39-88(80,81)82)65-50(73)35-67-21-23-68(36-51(74)85-58(4,5)6)25-27-70(38-53(76)87-60(10,11)12)28-26-69(24-22-67)37-52(75)86-59(7,8)9;2*3-2(4,5)1(6)7/h16-19,29-31,44,46,48,66H,13-15,20-28,32-39H2,1-12H3,(H,63,77)(H,65,73)(H,78,79)(H2,61,62,64)(H,80,81,82);2*(H,6,7)/t44-,46+,48?;;/m1../s1.
What are the key properties of (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1516.64 g/mol, XLogP of 4.31, 26 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-4-oxo-1-[(5R)-6-sulfo-5-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexyl]-2,3-dihydroquinoline-2-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87708249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).