(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide

C29H53N5O6 — CID 53493312

IUPAC(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C29H53N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-24(19-26(31)37)29(40)34-23(16-17-25(30)36)28(39)32-22(20-35)18-21(2)3/h20-24H,4-19H2,1-3H3,(H2,30,36)(H2,31,37)(H,32,39)(H,33,38)(H,34,40)/t22-,23-,24-/m0/s1
InChIKeyIYWGTNSIMCFHSX-HJOGWXRNSA-N
MW567.77 g/mol
LogP2.53
Rot. Bonds25

About (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 53493312) has the molecular formula C29H53N5O6 and a molecular weight of 567.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID53493312
Molecular FormulaC29H53N5O6
Molecular Weight567.77 g/mol
Exact Mass567.40
IUPAC Name(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C
InChIInChI=1S/C29H53N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-24(19-26(31)37)29(40)34-23(16-17-25(30)36)28(39)32-22(20-35)18-21(2)3/h20-24H,4-19H2,1-3H3,(H2,30,36)(H2,31,37)(H,32,39)(H,33,38)(H,34,40)/t22-,23-,24-/m0/s1
InChIKeyIYWGTNSIMCFHSX-HJOGWXRNSA-N
XLogP2.53
TPSA190.55 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.77
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide with MolForge

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Related Compounds

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CID 162515909
AC-Leu-val-lys-aldehyde
CID 7408462
octanoyl-Asn-Gln-Leu-al
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CID 73345753
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CID 11154542
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CID 484985
(3s,6s)-6-(3-Aminopropyl)-13-(7-methylnonyl)-3-sec-butyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 484986
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide (CID 53493312) is (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide is CCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is IYWGTNSIMCFHSX-HJOGWXRNSA-N. The full InChI is InChI=1S/C29H53N5O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-24(19-26(31)37)29(40)34-23(16-17-25(30)36)28(39)32-22(20-35)18-21(2)3/h20-24H,4-19H2,1-3H3,(H2,30,36)(H2,31,37)(H,32,39)(H,33,38)(H,34,40)/t22-,23-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 567.77 g/mol, XLogP of 2.53, 25 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-4-oxo-2-(tetradecanoylamino)butanoyl]amino]-N-[(2S)-4-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 53493312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).