2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid

C47H58N10O20 — CID 171409190

IUPAC2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O
InChIInChI=1S/C47H58N10O20/c1-24-16-28(36(66)44(74)54(24)20-32(58)59)40(70)48-6-12-52(13-7-49-41(71)29-17-25(2)55(21-33(60)61)45(75)37(29)67)10-5-11-53(14-8-50-42(72)30-18-26(3)56(22-34(62)63)46(76)38(30)68)15-9-51-43(73)31-19-27(4)57(23-35(64)65)47(77)39(31)69/h16-19,66-69H,5-15,20-23H2,1-4H3,(H,48,70)(H,49,71)(H,50,72)(H,51,73)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyREODVSVPUOVYSS-UHFFFAOYSA-N
MW1083.03 g/mol
LogP-3.26
Rot. Bonds28

About 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid

2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid (PubChem CID 171409190) has the molecular formula C47H58N10O20 and a molecular weight of 1083.03 g/mol. Its IUPAC name is 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid
PubChem CID171409190
Molecular FormulaC47H58N10O20
Molecular Weight1083.03 g/mol
Exact Mass1082.38
IUPAC Name2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O
InChIInChI=1S/C47H58N10O20/c1-24-16-28(36(66)44(74)54(24)20-32(58)59)40(70)48-6-12-52(13-7-49-41(71)29-17-25(2)55(21-33(60)61)45(75)37(29)67)10-5-11-53(14-8-50-42(72)30-18-26(3)56(22-34(62)63)46(76)38(30)68)15-9-51-43(73)31-19-27(4)57(23-35(64)65)47(77)39(31)69/h16-19,66-69H,5-15,20-23H2,1-4H3,(H,48,70)(H,49,71)(H,50,72)(H,51,73)(H,58,59)(H,60,61)(H,62,63)(H,64,65)
InChIKeyREODVSVPUOVYSS-UHFFFAOYSA-N
XLogP-3.26
TPSA441.00 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.03
LogP ≤ 5-3.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid with MolForge

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Related Compounds

1-N-[2-[bis[2-[[3-hydroxy-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethyl]-2,3-dihydroxy-4-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]benzene-1,4-dicarboxamide
CID 102214123
N-[2-[bis[2-[(2,3-dihydroxy-5-methylbenzoyl)amino]ethyl]amino]ethyl]-2,3-dihydroxy-5-methylbenzamide
CID 102443937
(2S)-2-[[(1S)-5-[[(2S)-2-[[5-[[[2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetyl]amino]methyl]pyridine-2-carbonyl]amino]-3-quinolin-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 155588027
3-hydroxy-N-[2-[2-[[3-hydroxy-1-(2-hydroxyprop-2-enyl)-6-methyl-2-oxopyridine-4-carbonyl]amino]ethylamino]ethyl]-1-[(4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-4-carboxamide
CID 54681024
1-N-[2-[3-[bis[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]propyl-[2-[[2-hydroxy-3-(2-methoxyethylcarbamoyl)benzoyl]amino]ethyl]amino]ethyl]-2-hydroxy-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 102479585
N-[2-[3-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]propyl-[2-[(3-hydroxy-1-methyl-2H-pyridine-4-carbonyl)amino]ethyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 130309341
4-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]butanoic acid
CID 119353000
1-N-[2-[2-[(1-benzyl-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl)amino]ethylamino]ethyl]-2,3-dihydroxy-4-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-dicarboxamide
CID 54681027
3-[2-[3-[2-[bis[2-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]ethyl]amino]ethylamino]-3-oxopropoxy]ethoxy]propanoic acid
CID 121426828
3-[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanoic acid
CID 119351480
6-[bis[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]amino]-5-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]hexanoic acid
CID 69382105
N-[2-[2-[2-(3-aminopropanoylamino)ethyl-[2-[2-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl-[4-(3-hydroxy-1-methyl-2-oxo-4-pyridinyl)-4-oxobutyl]amino]ethyl]amino]ethyl-[4-(1,3-dimethyl-2-oxo-4-pyridinyl)-4-oxobutyl]amino]ethyl]-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide
CID 160519867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid (CID 171409190) is 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid is Cc1cc(C(=O)NCCN(CCCN(CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)CCNC(=O)c2cc(C)n(CC(=O)O)c(=O)c2O)c(O)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid?
The InChIKey is REODVSVPUOVYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N10O20/c1-24-16-28(36(66)44(74)54(24)20-32(58)59)40(70)48-6-12-52(13-7-49-41(71)29-17-25(2)55(21-33(60)61)45(75)37(29)67)10-5-11-53(14-8-50-42(72)30-18-26(3)56(22-34(62)63)46(76)38(30)68)15-9-51-43(73)31-19-27(4)57(23-35(64)65)47(77)39(31)69/h16-19,66-69H,5-15,20-23H2,1-4H3,(H,48,70)(H,49,71)(H,50,72)(H,51,73)(H,58,59)(H,60,61)(H,62,63)(H,64,65).
What are the key properties of 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid?
2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 1083.03 g/mol, XLogP of -3.26, 28 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[bis[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]propyl-[2-[[1-(carboxymethyl)-3-hydroxy-6-methyl-2-oxopyridine-4-carbonyl]amino]ethyl]amino]ethylcarbamoyl]-3-hydroxy-6-methyl-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 171409190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).