5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid

C43H59N11O18 — CID 163052102

About 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid

5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid (PubChem CID 163052102) has the molecular formula C43H59N11O18 and a molecular weight of 1018.00 g/mol. Its IUPAC name is 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid
• PubChem CID: 163052102
• Molecular Formula: C43H59N11O18
• Molecular Weight: 1018.00 g/mol
• Exact Mass: 1017.40
• IUPAC Name: 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic 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(=O)C(=O)O)cc3cc(O)c(=O)cc-3n21)C(O)C(=O)O)C(C)O)C(=O)NC1CCCN(O)C1=O
• InChI: InChI=1S/C43H59N11O18/c1-18(35(61)50-23-8-6-14-53(72)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)43(70)71)52-37(63)22(44)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-27(56)42(68)69)15-21-16-28(57)29(58)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55,57,60,72H,4-14,44H2,1-3H3,(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)(H,70,71)/t18?,19?,20?,22?,23?,25-,31?,32?,33?/m1/s1
• InChIKey: JXDQBVDMWPCHFT-ITFHLYAUSA-N
• XLogP: -4.70
• TPSA: 456.65 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.00
LogP ≤ 5	-4.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid?

The IUPAC name of 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid (CID 163052102) is 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid.

What is the SMILES notation for 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid?

The canonical SMILES for 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic 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(=O)C(=O)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 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid?

The InChIKey is JXDQBVDMWPCHFT-ITFHLYAUSA-N. The full InChI is InChI=1S/C43H59N11O18/c1-18(35(61)50-23-8-6-14-53(72)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)43(70)71)52-37(63)22(44)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-27(56)42(68)69)15-21-16-28(57)29(58)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55,57,60,72H,4-14,44H2,1-3H3,(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)(H,70,71)/t18?,19?,20?,22?,23?,25-,31?,32?,33?/m1/s1.

What are the key properties of 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid?

5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid has a molecular weight of 1018.00 g/mol, XLogP of -4.70, 24 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[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]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid is sourced from PubChem (CID 163052102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).