(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C30H58N4O5 — CID 139516786

IUPAC(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(C)C)C(N)=O)C(=O)O
InChIInChI=1S/C30H58N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)34-26(30(38)39)21-22-27(35)32-23-18-17-19-25(29(31)37)33-24(2)3/h24-26,33H,4-23H2,1-3H3,(H2,31,37)(H,32,35)(H,34,36)(H,38,39)/t25-,26-/m0/s1
InChIKeyXRDITSOMFUJDTE-UIOOFZCWSA-N
MW554.82 g/mol
LogP4.96
Rot. Bonds27

About (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 139516786) has the molecular formula C30H58N4O5 and a molecular weight of 554.82 g/mol. Its IUPAC name is (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID139516786
Molecular FormulaC30H58N4O5
Molecular Weight554.82 g/mol
Exact Mass554.44
IUPAC Name(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(C)C)C(N)=O)C(=O)O
InChIInChI=1S/C30H58N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)34-26(30(38)39)21-22-27(35)32-23-18-17-19-25(29(31)37)33-24(2)3/h24-26,33H,4-23H2,1-3H3,(H2,31,37)(H,32,35)(H,34,36)(H,38,39)/t25-,26-/m0/s1
InChIKeyXRDITSOMFUJDTE-UIOOFZCWSA-N
XLogP4.96
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.82
LogP ≤ 54.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
5-[[6-amino-5-[(5-methylsulfanyl-5-oxopentanoyl)amino]-6-oxohexyl]amino]-5-oxo-2-(propan-2-ylamino)pentanoic acid
CID 163494649
(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
(2S)-5-(carbamoylamino)-2-(tricosanoylamino)pentanoic acid
CID 171116714
(2S)-5-(carbamoylamino)-2-(octanoylamino)pentanoic acid
CID 22865601
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
18-[[4-[[(5R)-5-aminohexyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 162681415
N-[1-amino-1-oxo-6-[3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]dodecanamide
CID 87060981
N-[1-amino-1-oxo-6-(3-propan-2-yloxypropanoylamino)hexan-2-yl]dodecanamide
CID 155307942
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 139516786) is (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(C)C)C(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is XRDITSOMFUJDTE-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H58N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(36)34-26(30(38)39)21-22-27(35)32-23-18-17-19-25(29(31)37)33-24(2)3/h24-26,33H,4-23H2,1-3H3,(H2,31,37)(H,32,35)(H,34,36)(H,38,39)/t25-,26-/m0/s1.
What are the key properties of (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 554.82 g/mol, XLogP of 4.96, 27 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 139516786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).