(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

C38H67N7O13 — CID 163061986

IUPAC(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
SMILESCCCCCC/C=C\CCCCCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)O
InChIInChI=1S/C38H67N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-22-34(50)39-30(19-16-23-43(56)27(2)47)35(51)40-31(20-17-24-44(57)28(3)48)36(52)42-33(26-46)37(53)41-32(38(54)55)21-18-25-45(58)29(4)49/h10-11,30-33,46,56-58H,5-9,12-26H2,1-4H3,(H,39,50)(H,40,51)(H,41,53)(H,42,52)(H,54,55)/b11-10-/t30-,31-,32+,33+/m0/s1
InChIKeyQBAAWVRZTJMDSW-DOPQQGSFSA-N
MW829.99 g/mol
LogP1.53
Rot. Bonds32

About (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

(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 (PubChem CID 163061986) has the molecular formula C38H67N7O13 and a molecular weight of 829.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163061986
Molecular FormulaC38H67N7O13
Molecular Weight829.99 g/mol
Exact Mass829.48
IUPAC Name(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
SMILESCCCCCC/C=C\CCCCCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)O
InChIInChI=1S/C38H67N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-22-34(50)39-30(19-16-23-43(56)27(2)47)35(51)40-31(20-17-24-44(57)28(3)48)36(52)42-33(26-46)37(53)41-32(38(54)55)21-18-25-45(58)29(4)49/h10-11,30-33,46,56-58H,5-9,12-26H2,1-4H3,(H,39,50)(H,40,51)(H,41,53)(H,42,52)(H,54,55)/b11-10-/t30-,31-,32+,33+/m0/s1
InChIKeyQBAAWVRZTJMDSW-DOPQQGSFSA-N
XLogP1.53
TPSA295.55 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.99
LogP ≤ 51.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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 (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 with MolForge

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Related Compounds

(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
5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[2-[[8-(hexadec-9-enoylamino)-7-hydroxy-6,9-dioxo-1,5-diazonane-2-carbonyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
CID 163062364
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(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
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-2-(hexadecanoylamino)-3-hydroxypropanoic acid
CID 6453686
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC/C=C\CCCCCC(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@@H](CCCN(O)C(C)=O)C(=O)N[C@H](CO)C(=O)N[C@H](CCCN(O)C(C)=O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is QBAAWVRZTJMDSW-DOPQQGSFSA-N. The full InChI is InChI=1S/C38H67N7O13/c1-5-6-7-8-9-10-11-12-13-14-15-22-34(50)39-30(19-16-23-43(56)27(2)47)35(51)40-31(20-17-24-44(57)28(3)48)36(52)42-33(26-46)37(53)41-32(38(54)55)21-18-25-45(58)29(4)49/h10-11,30-33,46,56-58H,5-9,12-26H2,1-4H3,(H,39,50)(H,40,51)(H,41,53)(H,42,52)(H,54,55)/b11-10-/t30-,31-,32+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 829.99 g/mol, XLogP of 1.53, 32 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163061986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).