N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide

C21H40N4O5 — CID 126693998

IUPACN-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
SMILESCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C21H40N4O5/c1-5-6-7-8-9-10-17(27)23-13-18(28)25-19(15(4)26)21(30)24-16(11-12-22)20(29)14(2)3/h14-16,19,26H,5-13,22H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)/t15?,16-,19-/m0/s1
InChIKeyGQYIOGVETUALAK-RRSHCKCTSA-N
MW428.57 g/mol
LogP0.39
Rot. Bonds16

About N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide

N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide (PubChem CID 126693998) has the molecular formula C21H40N4O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
PubChem CID126693998
Molecular FormulaC21H40N4O5
Molecular Weight428.57 g/mol
Exact Mass428.30
IUPAC NameN-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide
SMILESCCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O
InChIInChI=1S/C21H40N4O5/c1-5-6-7-8-9-10-17(27)23-13-18(28)25-19(15(4)26)21(30)24-16(11-12-22)20(29)14(2)3/h14-16,19,26H,5-13,22H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)/t15?,16-,19-/m0/s1
InChIKeyGQYIOGVETUALAK-RRSHCKCTSA-N
XLogP0.39
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide with MolForge

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Related Compounds

2-amino-N-[(2S)-4-amino-1-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]octanamide
CID 139469246
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
CID 126693578
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
CID 173193543
CID 173193543
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175901918
N-[2-(2-aminoethylamino)-2-oxoethyl]heptadecanamide
CID 102194596
6-amino-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide
CID 43515188
N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-octylpiperidine-3-carboxamide
CID 144918102
2-(2-aminoethyl)-N-[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-methylhexanamide
CID 134219365
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide?
The IUPAC name of N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide (CID 126693998) is N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide.
What is the SMILES notation for N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide?
The canonical SMILES for N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide is CCCCCCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)C(C)C)C(C)O.
What is the InChIKey of N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide?
The InChIKey is GQYIOGVETUALAK-RRSHCKCTSA-N. The full InChI is InChI=1S/C21H40N4O5/c1-5-6-7-8-9-10-17(27)23-13-18(28)25-19(15(4)26)21(30)24-16(11-12-22)20(29)14(2)3/h14-16,19,26H,5-13,22H2,1-4H3,(H,23,27)(H,24,30)(H,25,28)/t15?,16-,19-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide?
N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide has a molecular weight of 428.57 g/mol, XLogP of 0.39, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]octanamide is sourced from PubChem (CID 126693998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).