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

C64H80N10O23 — CID 166718392

IUPAC3-[[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
SMILESCC(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)O
InChIInChI=1S/C64H80N10O23/c1-34(75)70-43(25-3-8-30-66-52(80)35-16-12-20-39(48(35)76)60(88)89)56(84)71-45(26-4-9-31-67-53(81)36-17-13-21-40(49(36)77)61(90)91)58(86)72-44(24-2-7-29-65)57(85)73-46(27-5-10-32-68-54(82)37-18-14-22-41(50(37)78)62(92)93)59(87)74-47(64(96)97)28-6-11-33-69-55(83)38-19-15-23-42(51(38)79)63(94)95/h12-23,43-47,76-79H,2-11,24-33,65H2,1H3,(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,75)(H,71,84)(H,72,86)(H,73,85)(H,74,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyZQJQUXFFKZGMOO-UHFFFAOYSA-N
MW1357.39 g/mol
LogP1.66
Rot. Bonds42

About 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

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 (PubChem CID 166718392) has the molecular formula C64H80N10O23 and a molecular weight of 1357.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID166718392
Molecular FormulaC64H80N10O23
Molecular Weight1357.39 g/mol
Exact Mass1356.54
IUPAC Name3-[[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
SMILESCC(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)O
InChIInChI=1S/C64H80N10O23/c1-34(75)70-43(25-3-8-30-66-52(80)35-16-12-20-39(48(35)76)60(88)89)56(84)71-45(26-4-9-31-67-53(81)36-17-13-21-40(49(36)77)61(90)91)58(86)72-44(24-2-7-29-65)57(85)73-46(27-5-10-32-68-54(82)37-18-14-22-41(50(37)78)62(92)93)59(87)74-47(64(96)97)28-6-11-33-69-55(83)38-19-15-23-42(51(38)79)63(94)95/h12-23,43-47,76-79H,2-11,24-33,65H2,1H3,(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,75)(H,71,84)(H,72,86)(H,73,85)(H,74,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)
InChIKeyZQJQUXFFKZGMOO-UHFFFAOYSA-N
XLogP1.66
TPSA555.34 Ų
H-Bond Donors19
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.39
LogP ≤ 51.66
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoic acid
CID 11123224
(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 154574215
2-[(5-amino-1-carboxypentyl)carbamoyl]benzoic acid
CID 10469684
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-3-sulfanylpropanoic acid
CID 102595279
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 167110007
2-[(2-acetamido-3-phenylpropanoyl)amino]-6-aminohexanamide
CID 23276388
(2S)-2-acetamido-N-(4-aminobutyl)-3-phenylpropanamide
CID 156899646

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCN)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(C(=O)O)c1O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is ZQJQUXFFKZGMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H80N10O23/c1-34(75)70-43(25-3-8-30-66-52(80)35-16-12-20-39(48(35)76)60(88)89)56(84)71-45(26-4-9-31-67-53(81)36-17-13-21-40(49(36)77)61(90)91)58(86)72-44(24-2-7-29-65)57(85)73-46(27-5-10-32-68-54(82)37-18-14-22-41(50(37)78)62(92)93)59(87)74-47(64(96)97)28-6-11-33-69-55(83)38-19-15-23-42(51(38)79)63(94)95/h12-23,43-47,76-79H,2-11,24-33,65H2,1H3,(H,66,80)(H,67,81)(H,68,82)(H,69,83)(H,70,75)(H,71,84)(H,72,86)(H,73,85)(H,74,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97).
What are the key properties of 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?
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 has a molecular weight of 1357.39 g/mol, XLogP of 1.66, 42 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166718392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).