2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide

C20H40N4O4 — CID 126693578

IUPAC2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
SMILESCCCCCCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)C(C)C)[C@H](C)O
InChIInChI=1S/C20H40N4O4/c1-5-6-7-8-9-15(10-11-21)19(27)24-17(14(4)25)20(28)23-16(12-22)18(26)13(2)3/h13-17,25H,5-12,21-22H2,1-4H3,(H,23,28)(H,24,27)/t14-,15?,16-,17-/m0/s1
InChIKeyJRBQQDDRYJXVRO-VCAIXKDPSA-N
MW400.56 g/mol
LogP0.46
Rot. Bonds15

About 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide

2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide (PubChem CID 126693578) has the molecular formula C20H40N4O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
PubChem CID126693578
Molecular FormulaC20H40N4O4
Molecular Weight400.56 g/mol
Exact Mass400.30
IUPAC Name2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide
SMILESCCCCCCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)C(C)C)[C@H](C)O
InChIInChI=1S/C20H40N4O4/c1-5-6-7-8-9-15(10-11-21)19(27)24-17(14(4)25)20(28)23-16(12-22)18(26)13(2)3/h13-17,25H,5-12,21-22H2,1-4H3,(H,23,28)(H,24,27)/t14-,15?,16-,17-/m0/s1
InChIKeyJRBQQDDRYJXVRO-VCAIXKDPSA-N
XLogP0.46
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide with MolForge

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Launch Full Analysis

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
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
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
3-(aminomethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]undecanamide
CID 126693677
2-methyl-N-(2-methyl-3-oxodecan-4-yl)propanamide
CID 90165359
(2S)-N-[(2S)-1-amino-3-oxopentan-2-yl]-2-[[(2S)-2,4-diaminobutanoyl]amino]-3-hydroxybutanamide
CID 134219614
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
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
(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
(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
(2S)-2-[[(2S)-4-amino-2-[(4-chlorophenyl)methoxy]butanoyl]amino]-N-[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]-3-hydroxybutanamide
CID 134219529

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide?
The IUPAC name of 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) is 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide is CCCCCCC(CCN)C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)C(C)C)[C@H](C)O.
What is the InChIKey of 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide?
The InChIKey is JRBQQDDRYJXVRO-VCAIXKDPSA-N. The full InChI is InChI=1S/C20H40N4O4/c1-5-6-7-8-9-15(10-11-21)19(27)24-17(14(4)25)20(28)23-16(12-22)18(26)13(2)3/h13-17,25H,5-12,21-22H2,1-4H3,(H,23,28)(H,24,27)/t14-,15?,16-,17-/m0/s1.
What are the key properties of 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide?
2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide has a molecular weight of 400.56 g/mol, XLogP of 0.46, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 126693578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).