2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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

C55H91N19O18 — CID 163044559

About 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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

2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 163044559) has the molecular formula C55H91N19O18 and a molecular weight of 1306.45 g/mol. Its IUPAC name is 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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: 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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: 163044559
• Molecular Formula: C55H91N19O18
• Molecular Weight: 1306.45 g/mol
• Exact Mass: 1305.68
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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: CC(NC(=O)C(CO)NC(=O)C1CCN=C(C(CCC(N)=O)NC(=O)C(CC(N)=O)N(O)C(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C2CCNC3C(NC(=O)CCC(N)=O)CC4CC(O)C(O)CC4N23)N1)C(=O)NC1CCCN(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)
• InChIKey: ZJCFRKZVACYKFR-UHFFFAOYSA-N
• XLogP: -10.33
• TPSA: 578.39 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1306.45
LogP ≤ 5	-10.33
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

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 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 163044559) is 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 CC(NC(=O)C(CO)NC(=O)C1CCN=C(C(CCC(N)=O)NC(=O)C(CC(N)=O)N(O)C(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C2CCNC3C(NC(=O)CCC(N)=O)CC4CC(O)C(O)CC4N23)N1)C(=O)NC1CCCN(C)C1=O.

What is the InChIKey of 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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-UHFFFAOYSA-N. 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).

What are the key properties of 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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?

2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 1306.45 g/mol, XLogP of -10.33, 33 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[6-amino-2-[2-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a,5,6,6a,7,8,9,10,10a-dodecahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]-hydroxyamino]-N-[4-amino-1-[6-[[3-hydroxy-1-[[1-[(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 163044559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).