N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide

C55H84N18O21 — CID 101285905

About N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide

N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide (PubChem CID 101285905) has the molecular formula C55H84N18O21 and a molecular weight of 1333.38 g/mol. Its IUPAC name is N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide.

Molecular Properties

• Compound Name: N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide
• PubChem CID: 101285905
• Molecular Formula: C55H84N18O21
• Molecular Weight: 1333.38 g/mol
• Exact Mass: 1332.61
• IUPAC Name: N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](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]1CCNc2c(NC(=O)CCC(N)=O)cc3cc(O)c(=O)cc-3n21)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC=O)C(=O)N[C@@H]1CCCN(O)C1=O)[C@@H](C)O
• InChI: InChI=1S/C55H84N18O21/c1-27(78)43(52(90)65-30(8-3-4-15-59-25-76)46(84)66-33-11-7-19-72(94)54(33)92)70-53(91)44(28(2)79)69-48(86)32(10-6-18-71(93)26-77)64-49(87)35(23-74)67-47(85)31(9-5-16-61-55(57)58)63-50(88)36(24-75)68-51(89)37-14-17-60-45-34(62-42(83)13-12-41(56)82)20-29-21-39(80)40(81)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,60,74-75,78-80,93-94H,3-19,23-24H2,1-2H3,(H2,56,82)(H,59,76)(H,62,83)(H,63,88)(H,64,87)(H,65,90)(H,66,84)(H,67,85)(H,68,89)(H,69,86)(H,70,91)(H4,57,58,61)/t27-,28-,30+,31+,32+,33-,35-,36-,37+,43+,44+/m1/s1
• InChIKey: HHNRZTHSVKSURP-KJBDUEPGSA-N
• XLogP: -8.55
• TPSA: 614.75 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.38
LogP ≤ 5	-8.55
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide?

The IUPAC name of N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide (CID 101285905) is N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide.

What is the SMILES notation for N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide?

The canonical SMILES for N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide is C[C@@H](O)[C@H](NC(=O)[C@H](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]1CCNc2c(NC(=O)CCC(N)=O)cc3cc(O)c(=O)cc-3n21)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC=O)C(=O)N[C@@H]1CCCN(O)C1=O)[C@@H](C)O.

What is the InChIKey of N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide?

The InChIKey is HHNRZTHSVKSURP-KJBDUEPGSA-N. The full InChI is InChI=1S/C55H84N18O21/c1-27(78)43(52(90)65-30(8-3-4-15-59-25-76)46(84)66-33-11-7-19-72(94)54(33)92)70-53(91)44(28(2)79)69-48(86)32(10-6-18-71(93)26-77)64-49(87)35(23-74)67-47(85)31(9-5-16-61-55(57)58)63-50(88)36(24-75)68-51(89)37-14-17-60-45-34(62-42(83)13-12-41(56)82)20-29-21-39(80)40(81)22-38(29)73(37)45/h20-22,25-28,30-33,35-37,43-44,60,74-75,78-80,93-94H,3-19,23-24H2,1-2H3,(H2,56,82)(H,59,76)(H,62,83)(H,63,88)(H,64,87)(H,65,90)(H,66,84)(H,67,85)(H,68,89)(H,69,86)(H,70,91)(H4,57,58,61)/t27-,28-,30+,31+,32+,33-,35-,36-,37+,43+,44+/m1/s1.

What are the key properties of N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide?

N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide has a molecular weight of 1333.38 g/mol, XLogP of -8.55, 39 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S)-6-formamido-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-[formyl(hydroxy)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]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]butanediamide is sourced from PubChem (CID 101285905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).