3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid

C67H85N7O23 — CID 162018682

IUPAC3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid
SMILESCC(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(O)O
InChIInChI=1S/C67H85N7O23/c1-37(75)34-38(17-3-8-30-69-59(84)41-19-12-23-45(53(41)78)64(90)91)57(82)73-49(27-5-10-32-71-61(86)43-21-14-25-47(55(43)80)66(94)95)51(76)35-39(16-2-7-29-68)58(83)74-50(28-6-11-33-72-62(87)44-22-15-26-48(56(44)81)67(96)97)52(77)36-40(63(88)89)18-4-9-31-70-60(85)42-20-13-24-46(54(42)79)65(92)93/h12-15,19-26,38-40,49-50,63,78-81,88-89H,2-11,16-18,27-36,68H2,1H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,82)(H,74,83)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyDGUZFRVLKBOVQI-UHFFFAOYSA-N
MW1356.44 g/mol
LogP4.16
Rot. Bonds45

About 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid

3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid (PubChem CID 162018682) has the molecular formula C67H85N7O23 and a molecular weight of 1356.44 g/mol. Its IUPAC name is 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid
PubChem CID162018682
Molecular FormulaC67H85N7O23
Molecular Weight1356.44 g/mol
Exact Mass1355.57
IUPAC Name3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid
SMILESCC(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(O)O
InChIInChI=1S/C67H85N7O23/c1-37(75)34-38(17-3-8-30-69-59(84)41-19-12-23-45(53(41)78)64(90)91)57(82)73-49(27-5-10-32-71-61(86)43-21-14-25-47(55(43)80)66(94)95)51(76)35-39(16-2-7-29-68)58(83)74-50(28-6-11-33-72-62(87)44-22-15-26-48(56(44)81)67(96)97)52(77)36-40(63(88)89)18-4-9-31-70-60(85)42-20-13-24-46(54(42)79)65(92)93/h12-15,19-26,38-40,49-50,63,78-81,88-89H,2-11,16-18,27-36,68H2,1H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,82)(H,74,83)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyDGUZFRVLKBOVQI-UHFFFAOYSA-N
XLogP4.16
TPSA522.41 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds45
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.44
LogP ≤ 54.16
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

3-[[5-acetamido-6-[[1-[[6-amino-1-[[1-[[1-carboxy-5-[(3-carboxy-2-hydroxybenzoyl)amino]pentyl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-[(3-carboxy-2-hydroxybenzoyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-hydroxybenzoic acid
CID 166718392
(2S)-5-amino-2-[[(2S,5S)-8-amino-2-(3-amino-3-oxopropyl)-5-[[(2S)-2-benzyl-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]pentanoic acid
CID 160709596
1-N,3-N-bis(2-aminoethyl)-2-hydroxybenzene-1,3-dicarboxamide
CID 12964331
3-[[2-[2-(6-aminohexylamino)-2-oxoethoxy]-3-[(3-carboxy-2-hydroxybenzoyl)amino]propyl]carbamoyl]-2-hydroxybenzoic acid
CID 166718529
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
2-N-[(2S)-6-amino-1-(hexadecylamino)-1-oxohexan-2-yl]-1-N-propan-2-ylbenzene-1,2-dicarboxamide
CID 139804241
(2S)-2-[[(2R)-5-amino-2-[[(2R)-2-[[(2S,5R)-5-amino-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-6-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 118410546
(2S)-2-[[(2R,5S)-2-(4-aminobutyl)-5-[(3-methoxybenzoyl)amino]-4-oxo-6-phenylhexanoyl]amino]butanediamide
CID 160818875
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
N-[(5R)-6-amino-5-[(2,3-dihydroxybenzoyl)amino]hexyl]-2,3-dihydroxybenzamide
CID 10597288
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497

Frequently Asked Questions

What is the IUPAC name of 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid (CID 162018682) is 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid is CC(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)CC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(O)O.
What is the InChIKey of 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid?
The InChIKey is DGUZFRVLKBOVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H85N7O23/c1-37(75)34-38(17-3-8-30-69-59(84)41-19-12-23-45(53(41)78)64(90)91)57(82)73-49(27-5-10-32-71-61(86)43-21-14-25-47(55(43)80)66(94)95)51(76)35-39(16-2-7-29-68)58(83)74-50(28-6-11-33-72-62(87)44-22-15-26-48(56(44)81)67(96)97)52(77)36-40(63(88)89)18-4-9-31-70-60(85)42-20-13-24-46(54(42)79)65(92)93/h12-15,19-26,38-40,49-50,63,78-81,88-89H,2-11,16-18,27-36,68H2,1H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)(H,73,82)(H,74,83)(H,90,91)(H,92,93)(H,94,95)(H,96,97).
What are the key properties of 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid?
3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid has a molecular weight of 1356.44 g/mol, XLogP of 4.16, 45 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-[[2-(4-aminobutyl)-9-[(3-carboxy-2-hydroxybenzoyl)amino]-5-[[6-[(3-carboxy-2-hydroxybenzoyl)amino]-2-(2-oxopropyl)hexanoyl]amino]-4-oxononanoyl]amino]-12-[(3-carboxy-2-hydroxybenzoyl)amino]-5-(dihydroxymethyl)-7-oxododecyl]carbamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 162018682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).