3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C42H60N12O16 — CID 163054115

About 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 163054115) has the molecular formula C42H60N12O16 and a molecular weight of 989.01 g/mol. Its IUPAC name is 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 163054115
• Molecular Formula: C42H60N12O16
• Molecular Weight: 989.01 g/mol
• Exact Mass: 988.43
• IUPAC Name: 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCNC(=O)[C@H]1CCNc2c(NC(=O)CCC(N)=O)cc3cc(O)c(=O)cc-3n21)C(O)C(=O)O)C(C)O)C(=O)NC1CCCN(O)C1=O
• InChI: InChI=1S/C42H60N12O16/c1-18(35(61)50-23-8-6-14-53(70)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)42(68)69)52-37(63)22(43)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-29(44)58)15-21-16-27(56)28(57)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55-56,60,70H,4-14,43H2,1-3H3,(H2,44,58)(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)/t18?,19?,20?,22?,23?,25-,31?,32?,33?/m1/s1
• InChIKey: UGBOUVVZXRMJNM-ITFHLYAUSA-N
• XLogP: -4.87
• TPSA: 445.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.01
LogP ≤ 5	-4.87
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 163054115) is 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCNC(=O)[C@H]1CCNc2c(NC(=O)CCC(N)=O)cc3cc(O)c(=O)cc-3n21)C(O)C(=O)O)C(C)O)C(=O)NC1CCCN(O)C1=O.

What is the InChIKey of 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is UGBOUVVZXRMJNM-ITFHLYAUSA-N. The full InChI is InChI=1S/C42H60N12O16/c1-18(35(61)50-23-8-6-14-53(70)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)42(68)69)52-37(63)22(43)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-29(44)58)15-21-16-27(56)28(57)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55-56,60,70H,4-14,43H2,1-3H3,(H2,44,58)(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)/t18?,19?,20?,22?,23?,25-,31?,32?,33?/m1/s1.

What are the key properties of 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 989.01 g/mol, XLogP of -4.87, 23 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163054115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).