3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid

C59H87N18O24+ — CID 162981203

About 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid

3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 162981203) has the molecular formula C59H87N18O24+ and a molecular weight of 1432.45 g/mol. Its IUPAC name is 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 162981203
• Molecular Formula: C59H87N18O24+
• Molecular Weight: 1432.45 g/mol
• Exact Mass: 1431.61
• IUPAC Name: 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(O)cc3[n+]21)C(O)C(=O)O)C(=O)NC(C)C(=O)NC1CCCN(O)C1=O
• InChI: InChI=1S/C59H86N18O24/c1-25(48(88)65-26(2)49(89)67-28(4)52(92)73-33-10-8-18-76(101)58(33)98)66-50(90)27(3)68-55(95)35(24-78)74-54(94)32(11-12-40(61)81)72-57(97)45(46(87)59(99)100)75-43(84)23-63-42(83)22-64-53(93)31(9-6-7-16-60)71-51(91)29(5)69-56(96)36-15-17-62-47-34(70-41(82)13-14-44(85)86)19-30-20-38(79)39(80)21-37(30)77(36)47/h19-21,25-29,31-33,35-36,45-46,78,87,101H,6-18,22-24,60H2,1-5H3,(H19,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,79,80,81,82,83,84,85,86,88,89,90,91,92,93,94,95,96,97,99,100)/p+1
• InChIKey: AROANRRZEUXCSR-UHFFFAOYSA-O
• XLogP: -9.28
• TPSA: 659.38 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.45
LogP ≤ 5	-9.28
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid (CID 162981203) is 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid is CC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(O)cc3[n+]21)C(O)C(=O)O)C(=O)NC(C)C(=O)NC1CCCN(O)C1=O.

What is the InChIKey of 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is AROANRRZEUXCSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H86N18O24/c1-25(48(88)65-26(2)49(89)67-28(4)52(92)73-33-10-8-18-76(101)58(33)98)66-50(90)27(3)68-55(95)35(24-78)74-54(94)32(11-12-40(61)81)72-57(97)45(46(87)59(99)100)75-43(84)23-63-42(83)22-64-53(93)31(9-6-7-16-60)71-51(91)29(5)69-56(96)36-15-17-62-47-34(70-41(82)13-14-44(85)86)19-30-20-38(79)39(80)21-37(30)77(36)47/h19-21,25-29,31-33,35-36,45-46,78,87,101H,6-18,22-24,60H2,1-5H3,(H19,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,79,80,81,82,83,84,85,86,88,89,90,91,92,93,94,95,96,97,99,100)/p+1.

What are the key properties of 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid?

3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 1432.45 g/mol, XLogP of -9.28, 38 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162981203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).