(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C67H91F6N15O24S — CID 91195269

About (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 91195269) has the molecular formula C67H91F6N15O24S and a molecular weight of 1636.60 g/mol. Its IUPAC name is (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 91195269
• Molecular Formula: C67H91F6N15O24S
• Molecular Weight: 1636.60 g/mol
• Exact Mass: 1635.60
• IUPAC Name: (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C63H91N15O22S.C4F6O2/c1-39-27-40(2)58(41(3)28-39)101(98,99)73-47(62(96)97)33-69-59(93)44-34-78(48-29-42(7-8-43(48)57(44)92)32-70-63-67-14-15-68-63)16-4-11-64-49(79)9-10-50(80)65-12-5-25-100-26-6-13-66-60(94)45(30-52(82)83)72-61(95)46(31-53(84)85)71-51(81)35-74-17-19-75(36-54(86)87)21-23-77(38-56(90)91)24-22-76(20-18-74)37-55(88)89;5-3(6,7)1(11)2(12)4(8,9)10/h7-8,14-15,27-29,34,45-47,51,71,73,81H,4-6,9-13,16-26,30-33,35-38H2,1-3H3,(H,64,79)(H,65,80)(H,66,94)(H,69,93)(H,72,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,96,97)(H2,67,68,70);/t45-,46-,47+,51?;/m1./s1
• InChIKey: JUQHJXYACMIGOZ-QAQGHMDISA-N
• XLogP: -1.83
• TPSA: 566.77 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1636.60
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 91195269) is (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2cn(CCCNC(=O)CCC(=O)NCCCOCCCNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)c3cc(CNc4ncc[nH]4)ccc3c2=O)C(=O)O)c(C)c1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is JUQHJXYACMIGOZ-QAQGHMDISA-N. The full InChI is InChI=1S/C63H91N15O22S.C4F6O2/c1-39-27-40(2)58(41(3)28-39)101(98,99)73-47(62(96)97)33-69-59(93)44-34-78(48-29-42(7-8-43(48)57(44)92)32-70-63-67-14-15-68-63)16-4-11-64-49(79)9-10-50(80)65-12-5-25-100-26-6-13-66-60(94)45(30-52(82)83)72-61(95)46(31-53(84)85)71-51(81)35-74-17-19-75(36-54(86)87)21-23-77(38-56(90)91)24-22-76(20-18-74)37-55(88)89;5-3(6,7)1(11)2(12)4(8,9)10/h7-8,14-15,27-29,34,45-47,51,71,73,81H,4-6,9-13,16-26,30-33,35-38H2,1-3H3,(H,64,79)(H,65,80)(H,66,94)(H,69,93)(H,72,95)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,96,97)(H2,67,68,70);/t45-,46-,47+,51?;/m1./s1.

What are the key properties of (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

(3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1636.60 g/mol, XLogP of -1.83, 43 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(2R)-3-carboxy-1-[3-[3-[[4-[3-[3-[[(2S)-2-carboxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]carbamoyl]-7-[(1H-imidazol-2-ylamino)methyl]-4-oxoquinolin-1-yl]propylamino]-4-oxobutanoyl]amino]propoxy]propylamino]-1-oxopropan-2-yl]amino]-3-[[1-hydroxy-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]-4-oxobutanoic acid;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 91195269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).