2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide

C48H70N17O20+ — CID 163181530

About 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide

2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide (PubChem CID 163181530) has the molecular formula C48H70N17O20+ and a molecular weight of 1205.19 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
• PubChem CID: 163181530
• Molecular Formula: C48H70N17O20+
• Molecular Weight: 1205.19 g/mol
• Exact Mass: 1204.50
• IUPAC Name: 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide
• SMILES: CC(NC(=O)CNC(=O)C(C)NC(=O)C(CC(N)=O)N(O)C(=O)C(CO)NC(=O)CNC(=O)C1CCN=C(C(CO)NC(=O)C2CCNC3C(NC(=O)CC(O)C(N)=O)=Cc4cc(O)c(O)cc4[NH+]23)N1)C(=O)NCC(=O)NC1CCCN(O)C1=O
• InChI: InChI=1S/C48H69N17O20/c1-20(42(77)54-16-37(74)58-24-4-3-9-63(84)47(24)82)56-36(73)15-53-43(78)21(2)57-46(81)30(13-34(49)71)65(85)48(83)27(19-67)60-38(75)17-55-44(79)23-5-7-51-40(61-23)26(18-66)62-45(80)28-6-8-52-41-25(59-35(72)14-33(70)39(50)76)10-22-11-31(68)32(69)12-29(22)64(28)41/h10-12,20-21,23-24,26-28,30,33,41,52,66-70,84-85H,3-9,13-19H2,1-2H3,(H2,49,71)(H2,50,76)(H,51,61)(H,53,78)(H,54,77)(H,55,79)(H,56,73)(H,57,81)(H,58,74)(H,59,72)(H,60,75)(H,62,80)/p+1
• InChIKey: ZHHWIRWWTCYKAV-UHFFFAOYSA-O
• XLogP: -11.96
• TPSA: 571.17 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.19
LogP ≤ 5	-11.96
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The IUPAC name of 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide (CID 163181530) is 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide.

What is the SMILES notation for 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The canonical SMILES for 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide is CC(NC(=O)CNC(=O)C(C)NC(=O)C(CC(N)=O)N(O)C(=O)C(CO)NC(=O)CNC(=O)C1CCN=C(C(CO)NC(=O)C2CCNC3C(NC(=O)CC(O)C(N)=O)=Cc4cc(O)c(O)cc4[NH+]23)N1)C(=O)NCC(=O)NC1CCCN(O)C1=O.

What is the InChIKey of 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

The InChIKey is ZHHWIRWWTCYKAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H69N17O20/c1-20(42(77)54-16-37(74)58-24-4-3-9-63(84)47(24)82)56-36(73)15-53-43(78)21(2)57-46(81)30(13-34(49)71)65(85)48(83)27(19-67)60-38(75)17-55-44(79)23-5-7-51-40(61-23)26(18-66)62-45(80)28-6-8-52-41-25(59-35(72)14-33(70)39(50)76)10-22-11-31(68)32(69)12-29(22)64(28)41/h10-12,20-21,23-24,26-28,30,33,41,52,66-70,84-85H,3-9,13-19H2,1-2H3,(H2,49,71)(H2,50,76)(H,51,61)(H,53,78)(H,54,77)(H,55,79)(H,56,73)(H,57,81)(H,58,74)(H,59,72)(H,60,75)(H,62,80)/p+1.

What are the key properties of 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide?

2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide has a molecular weight of 1205.19 g/mol, XLogP of -11.96, 27 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[1-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8,9-dihydroxy-1,2,3,4,4a,11-hexahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]-2-hydroxyethyl]-1,4,5,6-tetrahydropyrimidine-6-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]-hydroxyamino]-N-[1-[[2-[[1-[[2-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 163181530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).