(1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron

C79H111FFeN22O29 — CID 22836019

About (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron

(1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron (PubChem CID 22836019) has the molecular formula C79H111FFeN22O29 and a molecular weight of 1907.72 g/mol. Its IUPAC name is (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron.

Molecular Properties

• Compound Name: (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron
• PubChem CID: 22836019
• Molecular Formula: C79H111FFeN22O29
• Molecular Weight: 1907.72 g/mol
• Exact Mass: 1906.72
• IUPAC Name: (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron
• SMILES: [Fe].[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H]1CC[NH+]=C2C(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)OCOC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)=Cc3cc([O-])c(O)cc3N21)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H]1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN(O)C=O)NC1=O
• InChI: InChI=1S/C79H111FN22O29.Fe/c1-4-97-35-45(77(125)126)66(115)44-32-46(80)57(33-56(44)97)98-26-28-99(29-27-98)79(127)131-40-130-63(114)17-16-61(112)84-23-22-83-60(111)14-15-62(113)88-51-30-43-31-58(109)59(110)34-55(43)102-54(18-21-85-67(51)102)74(122)94-53(37-104)73(121)91-48(11-7-20-87-78(81)82)70(118)93-52(36-103)72(120)92-49(12-8-24-100(128)38-105)69(117)89-47-10-5-6-19-86-75(123)64(41(2)107)96-76(124)65(42(3)108)95-71(119)50(90-68(47)116)13-9-25-101(129)39-106;/h30-35,38-39,41-42,47-50,52-54,64-65,103-104,107-110,128-129H,4-29,36-37,40H2,1-3H3,(H,83,111)(H,84,112)(H,86,123)(H,88,113)(H,89,117)(H,90,116)(H,91,121)(H,92,120)(H,93,118)(H,94,122)(H,95,119)(H,96,124)(H,125,126)(H4,81,82,87);/t41-,42-,47+,48+,49+,50+,52-,53-,54+,64+,65+;/m1./s1
• InChIKey: WOQQKBTVXWJHHO-HHLZVHFESA-N
• XLogP: -10.14
• TPSA: 751.98 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 32
• Rotatable Bonds: 43
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.72
LogP ≤ 5	-10.14
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron?

The IUPAC name of (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron (CID 22836019) is (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron.

What is the SMILES notation for (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron?

The canonical SMILES for (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron is [Fe].[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@@H]1CC[NH+]=C2C(NC(=O)CCC(=O)NCCNC(=O)CCC(=O)OCOC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)=Cc3cc([O-])c(O)cc3N21)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCN(O)C=O)C(=O)N[C@H]1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCN(O)C=O)NC1=O.

What is the InChIKey of (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron?

The InChIKey is WOQQKBTVXWJHHO-HHLZVHFESA-N. The full InChI is InChI=1S/C79H111FN22O29.Fe/c1-4-97-35-45(77(125)126)66(115)44-32-46(80)57(33-56(44)97)98-26-28-99(29-27-98)79(127)131-40-130-63(114)17-16-61(112)84-23-22-83-60(111)14-15-62(113)88-51-30-43-31-58(109)59(110)34-55(43)102-54(18-21-85-67(51)102)74(122)94-53(37-104)73(121)91-48(11-7-20-87-78(81)82)70(118)93-52(36-103)72(120)92-49(12-8-24-100(128)38-105)69(117)89-47-10-5-6-19-86-75(123)64(41(2)107)96-76(124)65(42(3)108)95-71(119)50(90-68(47)116)13-9-25-101(129)39-106;/h30-35,38-39,41-42,47-50,52-54,64-65,103-104,107-110,128-129H,4-29,36-37,40H2,1-3H3,(H,83,111)(H,84,112)(H,86,123)(H,88,113)(H,89,117)(H,90,116)(H,91,121)(H,92,120)(H,93,118)(H,94,122)(H,95,119)(H,96,124)(H,125,126)(H4,81,82,87);/t41-,42-,47+,48+,49+,50+,52-,53-,54+,64+,65+;/m1./s1.

What are the key properties of (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron?

(1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron has a molecular weight of 1907.72 g/mol, XLogP of -10.14, 43 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron is sourced from PubChem (CID 22836019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).