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

C32H52N6O14 — CID 123418902

IUPAC2-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
SMILESCCCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C32H52N6O14/c1-4-16-33-20(18(2)39)7-5-6-17-34-25(41)12-8-22(30(47)48)36-27(43)14-10-24(32(51)52)38-28(44)15-11-23(31(49)50)37-26(42)13-9-21(29(45)46)35-19(3)40/h20-24,33H,4-17H2,1-3H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyBLFLKJYCNNMADY-UHFFFAOYSA-N
MW744.80 g/mol
LogP-1.35
Rot. Bonds29

About 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

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 (PubChem CID 123418902) has the molecular formula C32H52N6O14 and a molecular weight of 744.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID123418902
Molecular FormulaC32H52N6O14
Molecular Weight744.80 g/mol
Exact Mass744.35
IUPAC Name2-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
SMILESCCCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O
InChIInChI=1S/C32H52N6O14/c1-4-16-33-20(18(2)39)7-5-6-17-34-25(41)12-8-22(30(47)48)36-27(43)14-10-24(32(51)52)38-28(44)15-11-23(31(49)50)37-26(42)13-9-21(29(45)46)35-19(3)40/h20-24,33H,4-17H2,1-3H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyBLFLKJYCNNMADY-UHFFFAOYSA-N
XLogP-1.35
TPSA323.80 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.80
LogP ≤ 5-1.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-acetamido-5-[[5-(1-carboxybutylamino)-5-oxopentyl]amino]-5-oxopentanoic acid
CID 123241911
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
2,6-bis(4-oxopentanoylamino)hexanoic acid
CID 59434222
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
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-[[(2S)-5-[[4-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-1-carboxy-4-oxobutyl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990702
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
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
2-[[(4S)-4-acetamido-5-oxopentanoyl]amino]-5-[[(2S)-5-(butylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 88990623
2-acetamido-5-(ethylamino)-5-oxopentanoic acid
CID 158833796
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(CCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(=O)CCC(NC(C)=O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(C)=O.
What is the InChIKey of 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?
The InChIKey is BLFLKJYCNNMADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N6O14/c1-4-16-33-20(18(2)39)7-5-6-17-34-25(41)12-8-22(30(47)48)36-27(43)14-10-24(32(51)52)38-28(44)15-11-23(31(49)50)37-26(42)13-9-21(29(45)46)35-19(3)40/h20-24,33H,4-17H2,1-3H3,(H,34,41)(H,35,40)(H,36,43)(H,37,42)(H,38,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 744.80 g/mol, XLogP of -1.35, 29 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123418902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).