N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide

C21H34N4O3 — CID 162387491

IUPACN-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
SMILES[H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H34N4O3/c1-3-4-5-6-7-11-20(26)25-18(15-19(22)23)21(27)24-13-12-16-9-8-10-17(14-16)28-2/h8-10,14,18H,3-7,11-13,15H2,1-2H3,(H3,22,23)(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyOBKPZMSWHXKYDR-GOSISDBHSA-N
MW390.53 g/mol
LogP2.53
Rot. Bonds14

About N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide

N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide (PubChem CID 162387491) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
PubChem CID162387491
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide
SMILES[H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cccc(OC)c1
InChIInChI=1S/C21H34N4O3/c1-3-4-5-6-7-11-20(26)25-18(15-19(22)23)21(27)24-13-12-16-9-8-10-17(14-16)28-2/h8-10,14,18H,3-7,11-13,15H2,1-2H3,(H3,22,23)(H,24,27)(H,25,26)/t18-/m1/s1
InChIKeyOBKPZMSWHXKYDR-GOSISDBHSA-N
XLogP2.53
TPSA117.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N-[(2R)-4-amino-1-[2-(1H-imidazol-5-yl)ethylamino]-4-imino-1-oxobutan-2-yl]octanamide
CID 162387494
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
(2S)-2-[[(2R)-4-amino-2-[[16-[[(2R)-3-hydroxy-1-[[(2R)-1-[2-(3-methoxyphenyl)ethylamino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 53348061
benzyl (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
(2R)-N'-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387272

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide?
The IUPAC name of N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide (CID 162387491) is N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide.
What is the SMILES notation for N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide?
The canonical SMILES for N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide is [H]/N=C(\N)C[C@@H](NC(=O)CCCCCCC)C(=O)NCCc1cccc(OC)c1.
What is the InChIKey of N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide?
The InChIKey is OBKPZMSWHXKYDR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-3-4-5-6-7-11-20(26)25-18(15-19(22)23)21(27)24-13-12-16-9-8-10-17(14-16)28-2/h8-10,14,18H,3-7,11-13,15H2,1-2H3,(H3,22,23)(H,24,27)(H,25,26)/t18-/m1/s1.
What are the key properties of N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide?
N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide has a molecular weight of 390.53 g/mol, XLogP of 2.53, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-amino-4-imino-1-[2-(3-methoxyphenyl)ethylamino]-1-oxobutan-2-yl]octanamide is sourced from PubChem (CID 162387491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).