N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide

C50H76N15O19+ — CID 139587671

IUPACN'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide
SMILESNCCCCC(NC(=O)C(CO)NC(=O)C1CCNc2c(NC(=O)CCC(O)C(N)=O)cc3cc(O)c(O)cc3[n+]21)C(=O)NCC(=O)NC(CCCN(O)C=O)C(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCCN(O)C=O)NC1=O
InChIInChI=1S/C50H75N15O19/c51-14-3-1-7-28(58-49(81)34(24-67)62-50(82)35-13-16-53-43-32(57-40(73)12-11-37(70)42(52)75)19-27-20-38(71)39(72)21-36(27)65(35)43)44(76)55-22-41(74)56-29(9-5-17-63(83)25-68)46(78)59-30-8-2-4-15-54-45(77)33(23-66)61-48(80)31(60-47(30)79)10-6-18-64(84)26-69/h19-21,25-26,28-31,33-35,37,66-67,70,83-84H,1-18,22-24,51H2,(H13,52,53,54,55,56,57,58,59,60,61,62,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
InChIKeyQXQUCIIDKRUMJS-UHFFFAOYSA-O
MW1191.24 g/mol
LogP-6.85
Rot. Bonds31

About N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide

N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide (PubChem CID 139587671) has the molecular formula C50H76N15O19+ and a molecular weight of 1191.24 g/mol. Its IUPAC name is N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide.

Molecular Properties

Compound NameN'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide
PubChem CID139587671
Molecular FormulaC50H76N15O19+
Molecular Weight1191.24 g/mol
Exact Mass1190.54
IUPAC NameN'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide
SMILESNCCCCC(NC(=O)C(CO)NC(=O)C1CCNc2c(NC(=O)CCC(O)C(N)=O)cc3cc(O)c(O)cc3[n+]21)C(=O)NCC(=O)NC(CCCN(O)C=O)C(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCCN(O)C=O)NC1=O
InChIInChI=1S/C50H75N15O19/c51-14-3-1-7-28(58-49(81)34(24-67)62-50(82)35-13-16-53-43-32(57-40(73)12-11-37(70)42(52)75)19-27-20-38(71)39(72)21-36(27)65(35)43)44(76)55-22-41(74)56-29(9-5-17-63(83)25-68)46(78)59-30-8-2-4-15-54-45(77)33(23-66)61-48(80)31(60-47(30)79)10-6-18-64(84)26-69/h19-21,25-26,28-31,33-35,37,66-67,70,83-84H,1-18,22-24,51H2,(H13,52,53,54,55,56,57,58,59,60,61,62,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
InChIKeyQXQUCIIDKRUMJS-UHFFFAOYSA-O
XLogP-6.85
TPSA529.15 Ų
H-Bond Donors19
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.24
LogP ≤ 5-6.85
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-4,5-dihydroxy-11-oxo-10,12-diaza-1-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,5,7,9(16)-pentaene-15-carboxamide
CID 152771956
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
8-[4-[[4-[2-[[4-[[(1S)-1-[[(2R)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3R,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1S)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-2-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]oxymethoxycarbonyl]piperazin-1-yl]-7-fluoro-1-methyl-4-oxobenzo[b][1,8]naphthyridine-3-carboxylic acid
CID 56668904
(2S)-6-amino-2-[[(2R)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6R,9S,10E)-6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotrideca-10,13-dien-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]hexanamide
CID 25246326
2-[14-[[5-[acetyl(hydroxy)amino]-2-[2-[[2-[[5-[(4-amino-3-hydroxy-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]pentanoyl]amino]-5-[3-[acetyl(hydroxy)amino]propyl]-8-(hydroxymethyl)-3,6,9,15-tetraoxo-1,4,7,10-tetrazacyclopentadec-2-yl]acetic acid
CID 152772056
N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,18S,21S)-6,9,18-tris(2-aminoethyl)-3,12-bis[(1R)-1-hydroxyethyl]-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146204390
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-(hydroxymethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-7-methyloctanamide
CID 146183744
N-[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181101
(1S)-1-[[(2R)-1-[[(2S)-5-carbamimidamido-1-[[(2R)-1-[[(2S)-5-[formyl(hydroxy)amino]-1-[[(3S,6S,9S,12S)-9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis[(1R)-1-hydroxyethyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-5-[[4-[2-[[4-[[4-(3-carboxy-1-ethyl-6-fluoro-4-oxoquinolin-7-yl)piperazine-1-carbonyl]oxymethoxy]-4-oxobutanoyl]amino]ethylamino]-4-oxobutanoyl]amino]-9-hydroxy-2,3-dihydro-1H-pyrimido[1,2-a]quinolin-4-ium-8-olate;iron
CID 22836019
4-[[(1S)-1-carbamoyl-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]amino]-4-oxobutanoic acid
CID 25246321
(2S,5S,8S,11S,14S,17S,20S,27E,35S)-N-[(2S)-6-amino-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]-2,8,11-tris(4-aminobutyl)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-14-methyl-5-(2-methylpropyl)-3,6,9,12,15,18,36-heptaoxo-17-propan-2-yl-1,4,7,10,13,16,19,25,30-nonazacyclohexatriacont-27-ene-20-carboxamide
CID 155535261
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(3S,6S,9S,12S,15R,18S,21S)-9,18-bis(2-aminoethyl)-3-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-12,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 146181150

Frequently Asked Questions

What is the IUPAC name of N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide?
The IUPAC name of N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide (CID 139587671) is N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide.
What is the SMILES notation for N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide?
The canonical SMILES for N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide is NCCCCC(NC(=O)C(CO)NC(=O)C1CCNc2c(NC(=O)CCC(O)C(N)=O)cc3cc(O)c(O)cc3[n+]21)C(=O)NCC(=O)NC(CCCN(O)C=O)C(=O)NC1CCCCNC(=O)C(CO)NC(=O)C(CCCN(O)C=O)NC1=O.
What is the InChIKey of N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide?
The InChIKey is QXQUCIIDKRUMJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H75N15O19/c51-14-3-1-7-28(58-49(81)34(24-67)62-50(82)35-13-16-53-43-32(57-40(73)12-11-37(70)42(52)75)19-27-20-38(71)39(72)21-36(27)65(35)43)44(76)55-22-41(74)56-29(9-5-17-63(83)25-68)46(78)59-30-8-2-4-15-54-45(77)33(23-66)61-48(80)31(60-47(30)79)10-6-18-64(84)26-69/h19-21,25-26,28-31,33-35,37,66-67,70,83-84H,1-18,22-24,51H2,(H13,52,53,54,55,56,57,58,59,60,61,62,71,72,73,74,75,76,77,78,79,80,81,82)/p+1.
What are the key properties of N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide?
N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide has a molecular weight of 1191.24 g/mol, XLogP of -6.85, 31 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-11-ium-5-yl]-2-hydroxypentanediamide is sourced from PubChem (CID 139587671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).