(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C36H70N4O5 — CID 175614156

IUPAC(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNCC)C(=O)NCCCCC(C)C)C(=O)O
InChIInChI=1S/C36H70N4O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-33(41)40-32(36(44)45)26-27-34(42)39-31(24-20-21-28-37-6-2)35(43)38-29-22-19-23-30(3)4/h30-32,37H,5-29H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)(H,44,45)/t31-,32-/m0/s1
InChIKeyDSLHJKQZOICEMQ-ACHIHNKUSA-N
MW638.98 g/mol
LogP7.02
Rot. Bonds32

About (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 175614156) has the molecular formula C36H70N4O5 and a molecular weight of 638.98 g/mol. Its IUPAC name is (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID175614156
Molecular FormulaC36H70N4O5
Molecular Weight638.98 g/mol
Exact Mass638.53
IUPAC Name(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNCC)C(=O)NCCCCC(C)C)C(=O)O
InChIInChI=1S/C36H70N4O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-33(41)40-32(36(44)45)26-27-34(42)39-31(24-20-21-28-37-6-2)35(43)38-29-22-19-23-30(3)4/h30-32,37H,5-29H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)(H,44,45)/t31-,32-/m0/s1
InChIKeyDSLHJKQZOICEMQ-ACHIHNKUSA-N
XLogP7.02
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.98
LogP ≤ 57.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
2-(7-methyloctanoylamino)hexanoic acid
CID 118160586
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
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
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 175614156) is (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCCCNCC)C(=O)NCCCCC(C)C)C(=O)O.
What is the InChIKey of (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is DSLHJKQZOICEMQ-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H70N4O5/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-25-33(41)40-32(36(44)45)26-27-34(42)39-31(24-20-21-28-37-6-2)35(43)38-29-22-19-23-30(3)4/h30-32,37H,5-29H2,1-4H3,(H,38,43)(H,39,42)(H,40,41)(H,44,45)/t31-,32-/m0/s1.
What are the key properties of (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 638.98 g/mol, XLogP of 7.02, 32 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(2S)-6-(ethylamino)-1-(5-methylhexylamino)-1-oxohexan-2-yl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 175614156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).