2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid

C40H47N7O17 — CID 123762279

IUPAC2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
SMILESCc1cncc(C(=O)NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2cccc(C(=O)On3c(O)ccc3O)c2)C(=O)O)c1
InChIInChI=1S/C40H47N7O17/c1-21-17-24(20-41-19-21)34(56)42-16-3-2-7-28(39(61)62)46-38(60)27(10-15-33(54)55)45-37(59)26(9-14-32(52)53)44-36(58)25(8-13-31(50)51)43-35(57)22-5-4-6-23(18-22)40(63)64-47-29(48)11-12-30(47)49/h4-6,11-12,17-20,25-28,48-49H,2-3,7-10,13-16H2,1H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59)(H,46,60)(H,50,51)(H,52,53)(H,54,55)(H,61,62)
InChIKeyNZGKQIPVGAVRMH-UHFFFAOYSA-N
MW897.85 g/mol
LogP-0.30
Rot. Bonds26

About 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid

2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid (PubChem CID 123762279) has the molecular formula C40H47N7O17 and a molecular weight of 897.85 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
PubChem CID123762279
Molecular FormulaC40H47N7O17
Molecular Weight897.85 g/mol
Exact Mass897.30
IUPAC Name2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid
SMILESCc1cncc(C(=O)NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2cccc(C(=O)On3c(O)ccc3O)c2)C(=O)O)c1
InChIInChI=1S/C40H47N7O17/c1-21-17-24(20-41-19-21)34(56)42-16-3-2-7-28(39(61)62)46-38(60)27(10-15-33(54)55)45-37(59)26(9-14-32(52)53)44-36(58)25(8-13-31(50)51)43-35(57)22-5-4-6-23(18-22)40(63)64-47-29(48)11-12-30(47)49/h4-6,11-12,17-20,25-28,48-49H,2-3,7-10,13-16H2,1H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59)(H,46,60)(H,50,51)(H,52,53)(H,54,55)(H,61,62)
InChIKeyNZGKQIPVGAVRMH-UHFFFAOYSA-N
XLogP-0.30
TPSA379.28 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.85
LogP ≤ 5-0.30
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid with MolForge

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Related Compounds

(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260
2-[[2-[[(2R)-2-[[2-[(6-amino-6-oxohexanoyl)amino]acetyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid;ethane;propanoic acid
CID 144844820
(2R)-2-[[2-[2-carboxyethyl-[2-[2-carboxyethyl-[2-[2-carboxyethyl-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-6-[(3-methylbenzoyl)amino]hexanoic acid
CID 155082882
(2S)-2-[[1-carboxy-5-[(3-methylidenealumanylbenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300709
2-[(3-hydroxy-4-methylbenzoyl)amino]pentanedioic acid
CID 60830283
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
methyl (2S)-2,6-bis[[(2S)-2,6-dibenzamidohexanoyl]amino]hexanoate
CID 11061840
(2S)-2-[(3-chlorobenzoyl)amino]pentanedioic acid
CID 61152009
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-4-carboxy-2-[[6-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-6-oxohexanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(3-iodobenzoyl)amino]hexanoic acid
CID 155082890

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid (CID 123762279) is 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid is Cc1cncc(C(=O)NCCCCC(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)c2cccc(C(=O)On3c(O)ccc3O)c2)C(=O)O)c1.
What is the InChIKey of 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid?
The InChIKey is NZGKQIPVGAVRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N7O17/c1-21-17-24(20-41-19-21)34(56)42-16-3-2-7-28(39(61)62)46-38(60)27(10-15-33(54)55)45-37(59)26(9-14-32(52)53)44-36(58)25(8-13-31(50)51)43-35(57)22-5-4-6-23(18-22)40(63)64-47-29(48)11-12-30(47)49/h4-6,11-12,17-20,25-28,48-49H,2-3,7-10,13-16H2,1H3,(H,42,56)(H,43,57)(H,44,58)(H,45,59)(H,46,60)(H,50,51)(H,52,53)(H,54,55)(H,61,62).
What are the key properties of 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid?
2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid has a molecular weight of 897.85 g/mol, XLogP of -0.30, 26 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-carboxy-2-[[4-carboxy-2-[[4-carboxy-2-[[3-(2,5-dihydroxypyrrol-1-yl)oxycarbonylbenzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-6-[(5-methylpyridine-3-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 123762279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).