(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

C42H69N7O17 — CID 101240899

IUPAC(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCC(O)CC(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)O
InChIInChI=1S/C42H69N7O17/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(54)25-35(55)43-31(19-22-36(56)47(64)27(2)51)39(59)44-32(20-23-37(57)48(65)28(3)52)40(60)46-34(26-50)41(61)45-33(42(62)63)21-24-38(58)49(66)29(4)53/h12-13,30-34,50,54,64-66H,5-11,14-26H2,1-4H3,(H,43,55)(H,44,59)(H,45,61)(H,46,60)(H,62,63)/b13-12-/t30?,31-,32-,33-,34-/m0/s1
InChIKeyPWOMHLNJHJEFNR-GWQLUNGGSA-N
MW944.05 g/mol
LogP0.64
Rot. Bonds33

About (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 101240899) has the molecular formula C42H69N7O17 and a molecular weight of 944.05 g/mol. Its IUPAC name is (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID101240899
Molecular FormulaC42H69N7O17
Molecular Weight944.05 g/mol
Exact Mass943.47
IUPAC Name(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCC/C=C\CCCCCC(O)CC(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)O
InChIInChI=1S/C42H69N7O17/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(54)25-35(55)43-31(19-22-36(56)47(64)27(2)51)39(59)44-32(20-23-37(57)48(65)28(3)52)40(60)46-34(26-50)41(61)45-33(42(62)63)21-24-38(58)49(66)29(4)53/h12-13,30-34,50,54,64-66H,5-11,14-26H2,1-4H3,(H,43,55)(H,44,59)(H,45,61)(H,46,60)(H,62,63)/b13-12-/t30?,31-,32-,33-,34-/m0/s1
InChIKeyPWOMHLNJHJEFNR-GWQLUNGGSA-N
XLogP0.64
TPSA366.99 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.05
LogP ≤ 50.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-5-[acetyl(hydroxy)amino]-2-[[(2R)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-tetradec-7-enoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 163061986
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
2-(3-hydroxyoctanoylamino)pentanedioic acid
CID 90258173
(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-carboxy-2-[[(Z)-dodec-5-enoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 132555444
(2S)-5-amino-2-(3-hydroxynonanoylamino)-5-oxopentanoic acid
CID 90241245
(2S)-5-amino-2-(3-hydroxyundecanoylamino)-5-oxopentanoic acid
CID 90240727
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide
CID 138137870
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide
CID 138222340
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138179121
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
CID 138216348
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-3-hydroxytetracos-11-enamide
CID 138299286
(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide
CID 138148878

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid (CID 101240899) is (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is CCCCCCCC/C=C\CCCCCC(O)CC(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N(O)C(C)=O)C(=O)O.
What is the InChIKey of (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is PWOMHLNJHJEFNR-GWQLUNGGSA-N. The full InChI is InChI=1S/C42H69N7O17/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(54)25-35(55)43-31(19-22-36(56)47(64)27(2)51)39(59)44-32(20-23-37(57)48(65)28(3)52)40(60)46-34(26-50)41(61)45-33(42(62)63)21-24-38(58)49(66)29(4)53/h12-13,30-34,50,54,64-66H,5-11,14-26H2,1-4H3,(H,43,55)(H,44,59)(H,45,61)(H,46,60)(H,62,63)/b13-12-/t30?,31-,32-,33-,34-/m0/s1.
What are the key properties of (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid?
(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 944.05 g/mol, XLogP of 0.64, 33 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(2S)-5-[acetyl(hydroxy)amino]-2-[[(Z)-3-hydroxyoctadec-9-enoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101240899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).