(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide

C26H37N3O4S — CID 70407406

IUPAC(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide
SMILESCCS(=O)C(CC(N)C(=O)NCCCc1ccccc1)C(=O)[C@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C26H37N3O4S/c1-4-34(33)24(25(31)22(27)15-21-17(2)13-20(30)14-18(21)3)16-23(28)26(32)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,22-24,30H,4,8,11-12,15-16,27-28H2,1-3H3,(H,29,32)/t22-,23?,24?,34?/m1/s1
InChIKeySDEXHJPVQRWBCK-FTSKFDDRSA-N
MW487.67 g/mol
LogP2.05
Rot. Bonds13

About (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide

(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide (PubChem CID 70407406) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide.

Molecular Properties

Compound Name(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide
PubChem CID70407406
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide
SMILESCCS(=O)C(CC(N)C(=O)NCCCc1ccccc1)C(=O)[C@H](N)Cc1c(C)cc(O)cc1C
InChIInChI=1S/C26H37N3O4S/c1-4-34(33)24(25(31)22(27)15-21-17(2)13-20(30)14-18(21)3)16-23(28)26(32)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,22-24,30H,4,8,11-12,15-16,27-28H2,1-3H3,(H,29,32)/t22-,23?,24?,34?/m1/s1
InChIKeySDEXHJPVQRWBCK-FTSKFDDRSA-N
XLogP2.05
TPSA135.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide with MolForge

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Related Compounds

(2S)-2-amino-N-[4-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]butyl]-3-phenylpropanamide
CID 10960900
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-(3-phenylpropylsulfanyl)ethyl]propanamide
CID 14852306
(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-ethylsulfanyl-N-(3-phenylpropyl)butanamide
CID 14208584
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
(2S)-2-amino-N-(3-phenylpropyl)butanamide
CID 79024488
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]propanamide
CID 14599656
(2R)-2-amino-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]-3-(2,4,6-trimethylphenyl)propanamide
CID 154152987
2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide
CID 70362483
(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[(2R)-1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl]propanamide;hydrochloride
CID 70362479
2-amino-N-ethyl-3-(4-hydroxy-2,6-dimethylphenyl)propanamide
CID 75009597
ethyl 4-[3-[[(2R)-2-[[2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]propyl]benzoate
CID 14599671
[4-[(2S)-2-amino-3-oxo-3-[[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]amino]propyl]-3,5-dimethylphenyl] N-phenylcarbamate
CID 14373516

Frequently Asked Questions

What is the IUPAC name of (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide?
The IUPAC name of (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide (CID 70407406) is (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide.
What is the SMILES notation for (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide?
The canonical SMILES for (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide is CCS(=O)C(CC(N)C(=O)NCCCc1ccccc1)C(=O)[C@H](N)Cc1c(C)cc(O)cc1C.
What is the InChIKey of (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide?
The InChIKey is SDEXHJPVQRWBCK-FTSKFDDRSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-4-34(33)24(25(31)22(27)15-21-17(2)13-20(30)14-18(21)3)16-23(28)26(32)29-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-14,22-24,30H,4,8,11-12,15-16,27-28H2,1-3H3,(H,29,32)/t22-,23?,24?,34?/m1/s1.
What are the key properties of (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide?
(6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide has a molecular weight of 487.67 g/mol, XLogP of 2.05, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,6-diamino-4-ethylsulfinyl-7-(4-hydroxy-2,6-dimethylphenyl)-5-oxo-N-(3-phenylpropyl)heptanamide is sourced from PubChem (CID 70407406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).