3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid

C29H46N6O15S — CID 123581294

IUPAC3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NS)C(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H46N6O15S/c1-15(36)31-17(26(43)44)6-11-23(39)34-19(28(47)48)8-12-24(40)33-18(27(45)46)7-10-22(38)32-16(14-25(41)42)5-9-21(37)30-13-3-2-4-20(35-51)29(49)50/h16-20,35,51H,2-14H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyRFSLCFIAALLXJS-UHFFFAOYSA-N
MW750.78 g/mol
LogP-2.03
Rot. Bonds28

About 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid

3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid (PubChem CID 123581294) has the molecular formula C29H46N6O15S and a molecular weight of 750.78 g/mol. Its IUPAC name is 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid
PubChem CID123581294
Molecular FormulaC29H46N6O15S
Molecular Weight750.78 g/mol
Exact Mass750.27
IUPAC Name3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid
SMILESCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NS)C(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H46N6O15S/c1-15(36)31-17(26(43)44)6-11-23(39)34-19(28(47)48)8-12-24(40)33-18(27(45)46)7-10-22(38)32-16(14-25(41)42)5-9-21(37)30-13-3-2-4-20(35-51)29(49)50/h16-20,35,51H,2-14H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyRFSLCFIAALLXJS-UHFFFAOYSA-N
XLogP-2.03
TPSA344.03 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.78
LogP ≤ 5-2.03
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
16-[[(1S)-4-[[(5S)-5-amino-6-[[(5S)-5-amino-6-[[(5S)-5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 167032951
2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-[(6-fluoro-5-hydrazinyl-6-oxohexyl)amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123451623
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2S)-6-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-2-aminohexanoic acid
CID 167256422
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
2,6-bis(3-sulfanylpropanoylamino)hexanoic acid
CID 89167992
2-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87414279
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 145132764
18-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-[[(5S)-5-methyl-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118071019

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid?
The IUPAC name of 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid (CID 123581294) is 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid is CC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NCCCCC(NS)C(=O)O)CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid?
The InChIKey is RFSLCFIAALLXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O15S/c1-15(36)31-17(26(43)44)6-11-23(39)34-19(28(47)48)8-12-24(40)33-18(27(45)46)7-10-22(38)32-16(14-25(41)42)5-9-21(37)30-13-3-2-4-20(35-51)29(49)50/h16-20,35,51H,2-14H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid?
3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid has a molecular weight of 750.78 g/mol, XLogP of -2.03, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-6-[[5-carboxy-5-(sulfanylamino)pentyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 123581294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).