8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

C82H113FN23O29+ — CID 56668904

About 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid

8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (PubChem CID 56668904) has the molecular formula C82H113FN23O29+ and a molecular weight of 1903.94 g/mol. Its IUPAC name is 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• PubChem CID: 56668904
• Molecular Formula: C82H113FN23O29+
• Molecular Weight: 1903.94 g/mol
• Exact Mass: 1902.81
• IUPAC Name: 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
• SMILES: C[C@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@](C)(CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)OCOC(=O)N4CCN(c5cc6nc7c(cc6cc5F)c(=O)c(C(=O)O)cn7C)CC4)cc4cc(O)c(O)cc4[n+]32)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C82H112FN23O29/c1-42(111)65-76(126)89-19-6-5-10-51(71(121)93-50(12-8-24-104(132)39-109)72(122)98-66(43(2)112)77(127)99-65)97-79(130)82(3,18-9-25-105(133)40-110)100-74(124)55(38-108)95-70(120)49(11-7-20-90-80(84)85)94-73(123)54(37-107)96-75(125)56-17-21-88-69-53(32-45-33-59(113)60(114)35-57(45)106(56)69)91-63(117)14-13-61(115)86-22-23-87-62(116)15-16-64(118)134-41-135-81(131)103-28-26-102(27-29-103)58-34-52-44(31-48(58)83)30-46-67(119)47(78(128)129)36-101(4)68(46)92-52/h30-36,39-40,42-43,49-51,54-56,65-66,107-108,111-112,132-133H,5-29,37-38,41H2,1-4H3,(H19,84,85,86,87,88,89,90,91,93,94,95,96,97,98,99,100,113,114,115,116,117,120,121,122,123,124,125,126,127,128,129,130)/p+1/t42-,43-,49-,50-,51-,54+,55+,56-,65+,66-,82-/m0/s1
• InChIKey: SRWNFDFKOAHFIW-AJOUPPTJSA-O
• XLogP: -7.05
• TPSA: 763.24 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1903.94
LogP ≤ 5	-7.05
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The IUPAC name of 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid (CID 56668904) is 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid.

What is the SMILES notation for 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The canonical SMILES for 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is C[C@H](O)[C@@H]1NC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@@H](NC(=O)[C@](C)(CCCN(O)C=O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCNc3c(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)OCOC(=O)N4CCN(c5cc6nc7c(cc6cc5F)c(=O)c(C(=O)O)cn7C)CC4)cc4cc(O)c(O)cc4[n+]32)CCCCNC(=O)[C@@H]([C@H](C)O)NC1=O.

What is the InChIKey of 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

The InChIKey is SRWNFDFKOAHFIW-AJOUPPTJSA-O. The full InChI is InChI=1S/C82H112FN23O29/c1-42(111)65-76(126)89-19-6-5-10-51(71(121)93-50(12-8-24-104(132)39-109)72(122)98-66(43(2)112)77(127)99-65)97-79(130)82(3,18-9-25-105(133)40-110)100-74(124)55(38-108)95-70(120)49(11-7-20-90-80(84)85)94-73(123)54(37-107)96-75(125)56-17-21-88-69-53(32-45-33-59(113)60(114)35-57(45)106(56)69)91-63(117)14-13-61(115)86-22-23-87-62(116)15-16-64(118)134-41-135-81(131)103-28-26-102(27-29-103)58-34-52-44(31-48(58)83)30-46-67(119)47(78(128)129)36-101(4)68(46)92-52/h30-36,39-40,42-43,49-51,54-56,65-66,107-108,111-112,132-133H,5-29,37-38,41H2,1-4H3,(H19,84,85,86,87,88,89,90,91,93,94,95,96,97,98,99,100,113,114,115,116,117,120,121,122,123,124,125,126,127,128,129,130)/p+1/t42-,43-,49-,50-,51-,54+,55+,56-,65+,66-,82-/m0/s1.

What are the key properties of 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid?

8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid has a molecular weight of 1903.94 g/mol, XLogP of -7.05, 42 rotatable bonds, 24 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid is sourced from PubChem (CID 56668904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).