(2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide

C55H92N19O18+ — CID 163044560

About (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide

(2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide (PubChem CID 163044560) has the molecular formula C55H92N19O18+ and a molecular weight of 1307.46 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide
• PubChem CID: 163044560
• Molecular Formula: C55H92N19O18+
• Molecular Weight: 1307.46 g/mol
• Exact Mass: 1306.69
• IUPAC Name: (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide
• SMILES: C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCN=C([C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(O)C(=O)CNC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCNC3C(NC(=O)CCC(N)=O)CC4CC(O)C(O)CC4[NH+]32)N1)C(=O)N[C@H]1CCCN(C)C1=O
• InChI: InChI=1S/C55H91N19O18/c1-26(49(85)70-32-8-6-18-72(3)55(32)91)64-52(88)34(25-75)71-51(87)31-13-16-60-46(67-31)29(9-10-40(57)78)68-54(90)37(22-42(59)80)74(92)45(83)24-62-44(82)23-63-50(86)30(7-4-5-15-56)69-48(84)27(2)65-53(89)35-14-17-61-47-33(66-43(81)12-11-41(58)79)19-28-20-38(76)39(77)21-36(28)73(35)47/h26-39,47,61,75-77,92H,4-25,56H2,1-3H3,(H2,57,78)(H2,58,79)(H2,59,80)(H,60,67)(H,62,82)(H,63,86)(H,64,88)(H,65,89)(H,66,81)(H,68,90)(H,69,84)(H,70,85)(H,71,87)/p+1/t26-,27-,28?,29-,30-,31-,32+,33?,34+,35+,36?,37+,38?,39?,47?/m1/s1
• InChIKey: ZJCFRKZVACYKFR-YLZGGGJGSA-O
• XLogP: -11.74
• TPSA: 579.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1307.46
LogP ≤ 5	-11.74
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide?

The IUPAC name of (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide (CID 163044560) is (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide is C[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H]1CCN=C([C@@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)N(O)C(=O)CNC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)NC(=O)[C@@H]2CCNC3C(NC(=O)CCC(N)=O)CC4CC(O)C(O)CC4[NH+]32)N1)C(=O)N[C@H]1CCCN(C)C1=O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide?

The InChIKey is ZJCFRKZVACYKFR-YLZGGGJGSA-O. The full InChI is InChI=1S/C55H91N19O18/c1-26(49(85)70-32-8-6-18-72(3)55(32)91)64-52(88)34(25-75)71-51(87)31-13-16-60-46(67-31)29(9-10-40(57)78)68-54(90)37(22-42(59)80)74(92)45(83)24-62-44(82)23-63-50(86)30(7-4-5-15-56)69-48(84)27(2)65-53(89)35-14-17-61-47-33(66-43(81)12-11-41(58)79)19-28-20-38(76)39(77)21-36(28)73(35)47/h26-39,47,61,75-77,92H,4-25,56H2,1-3H3,(H2,57,78)(H2,58,79)(H2,59,80)(H,60,67)(H,62,82)(H,63,86)(H,64,88)(H,65,89)(H,66,81)(H,68,90)(H,69,84)(H,70,85)(H,71,87)/p+1/t26-,27-,28?,29-,30-,31-,32+,33?,34+,35+,36?,37+,38?,39?,47?/m1/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide?

(2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide has a molecular weight of 1307.46 g/mol, XLogP of -11.74, 33 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2R)-6-amino-2-[[(2R)-2-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11-tetradecahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[(1R)-4-amino-1-[(6R)-6-[[(2S)-3-hydroxy-1-[[(2R)-1-[[(3S)-1-methyl-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-4-oxobutyl]butanediamide is sourced from PubChem (CID 163044560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).