2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid

C49H72N13O22+ — CID 163195835

IUPAC2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C1CC[n+]2c(c(NC(=O)CCC(N)C(=O)O)cc3cc(O)c(O)cc32)N1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCN(O)C1=O)C(C)O)C(C)O)C(O)C(=O)O
InChIInChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1
InChIKeyPZQCHSXMTTXPQG-UHFFFAOYSA-O
MW1195.18 g/mol
LogP-7.55
Rot. Bonds30

About 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid

2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid (PubChem CID 163195835) has the molecular formula C49H72N13O22+ and a molecular weight of 1195.18 g/mol. Its IUPAC name is 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid
PubChem CID163195835
Molecular FormulaC49H72N13O22+
Molecular Weight1195.18 g/mol
Exact Mass1194.49
IUPAC Name2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C1CC[n+]2c(c(NC(=O)CCC(N)C(=O)O)cc3cc(O)c(O)cc32)N1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCN(O)C1=O)C(C)O)C(C)O)C(O)C(=O)O
InChIInChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1
InChIKeyPZQCHSXMTTXPQG-UHFFFAOYSA-O
XLogP-7.55
TPSA574.57 Ų
H-Bond Donors21
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.18
LogP ≤ 5-7.55
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[2-[[2-[[6-amino-2-[2-[[5-(3-carboxypropanoylamino)-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-1-carbonyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]-4-[[5-amino-1-[[3-hydroxy-1-[[1-[[1-[[1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid
CID 162981203
6-amino-2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18263978
2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18253114
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18253000
5-[[(1R)-1-[[5-amino-6-[[1-carboxy-1-hydroxy-3-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropan-2-yl]amino]-6-oxohexyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid
CID 163052102
3-[[2-amino-6-[[(1R)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 163054115
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18304614
6-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18234899
(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
CID 10606274
4-amino-5-[[1-[[6-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699201
6-amino-2-[[2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 22654404
(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
CID 58753135

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid (CID 163195835) is 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C1CC[n+]2c(c(NC(=O)CCC(N)C(=O)O)cc3cc(O)c(O)cc32)N1)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCN(O)C1=O)C(C)O)C(C)O)C(O)C(=O)O.
What is the InChIKey of 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid?
The InChIKey is PZQCHSXMTTXPQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H71N13O22/c1-19(63)34(43(75)55-26-8-6-13-62(84)47(26)79)58-44(76)36(21(3)65)59-46(78)37(38(71)49(82)83)60-45(77)35(20(2)64)57-41(73)24(7-4-5-12-50)54-42(74)28(17-33(69)70)56-40(72)25-11-14-61-29-18-31(67)30(66)16-22(29)15-27(39(61)53-25)52-32(68)10-9-23(51)48(80)81/h15-16,18-21,23-26,28,34-38,63-65,71,84H,4-14,17,50-51H2,1-3H3,(H13,52,53,54,55,56,57,58,59,60,66,67,68,69,70,72,73,74,75,76,77,78,80,81,82,83)/p+1.
What are the key properties of 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid?
2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid has a molecular weight of 1195.18 g/mol, XLogP of -7.55, 30 rotatable bonds, 21 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-[[1-[[6-amino-1-[[1-[[1-carboxy-1-hydroxy-3-[[3-hydroxy-1-[[3-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163195835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).