(2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid

C54H78N14O28 — CID 162952107

About (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid

(2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 162952107) has the molecular formula C54H78N14O28 and a molecular weight of 1371.29 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 162952107
• Molecular Formula: C54H78N14O28
• Molecular Weight: 1371.29 g/mol
• Exact Mass: 1370.51
• IUPAC Name: (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: C[C@@H](O)CC(=O)N(O)CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(=O)cc-3n21)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C54H78N14O28/c1-21(71)13-37(78)67(96)12-4-5-25(60-47(86)28(16-39(81)82)62-50(89)31-9-11-56-44-27(58-35(76)6-7-38(79)80)14-24-15-33(74)34(75)17-32(24)68(31)44)45(84)61-26(8-10-55)46(85)64-40(22(2)72)51(90)57-18-36(77)59-29(19-69)48(87)63-30(20-70)49(88)66-42(43(83)54(94)95)52(91)65-41(23(3)73)53(92)93/h14-15,17,21-23,25-26,28-31,40-43,56,69-74,83,96H,4-13,16,18-20,55H2,1-3H3,(H,57,90)(H,58,76)(H,59,77)(H,60,86)(H,61,84)(H,62,89)(H,63,87)(H,64,85)(H,65,91)(H,66,88)(H,79,80)(H,81,82)(H,92,93)(H,94,95)/t21-,22-,23-,25-,26-,28+,29-,30+,31+,40+,41+,42+,43+/m1/s1
• InChIKey: LLFUWWHOXFYINK-PVKWZDDZSA-N
• XLogP: -10.32
• TPSA: 682.40 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.29
LogP ≤ 5	-10.32
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 162952107) is (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid is C[C@@H](O)CC(=O)N(O)CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCNc2c(NC(=O)CCC(=O)O)cc3cc(O)c(=O)cc-3n21)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is LLFUWWHOXFYINK-PVKWZDDZSA-N. The full InChI is InChI=1S/C54H78N14O28/c1-21(71)13-37(78)67(96)12-4-5-25(60-47(86)28(16-39(81)82)62-50(89)31-9-11-56-44-27(58-35(76)6-7-38(79)80)14-24-15-33(74)34(75)17-32(24)68(31)44)45(84)61-26(8-10-55)46(85)64-40(22(2)72)51(90)57-18-36(77)59-29(19-69)48(87)63-30(20-70)49(88)66-42(43(83)54(94)95)52(91)65-41(23(3)73)53(92)93/h14-15,17,21-23,25-26,28-31,40-43,56,69-74,83,96H,4-13,16,18-20,55H2,1-3H3,(H,57,90)(H,58,76)(H,59,77)(H,60,86)(H,61,84)(H,62,89)(H,63,87)(H,64,85)(H,65,91)(H,66,88)(H,79,80)(H,81,82)(H,92,93)(H,94,95)/t21-,22-,23-,25-,26-,28+,29-,30+,31+,40+,41+,42+,43+/m1/s1.

What are the key properties of (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid?

(2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 1371.29 g/mol, XLogP of -10.32, 39 rotatable bonds, 24 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S,3R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2S)-3-carboxy-2-[[(1S)-5-(3-carboxypropanoylamino)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoyl]amino]-5-[hydroxy-[(3R)-3-hydroxybutanoyl]amino]pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 162952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).