[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride

C22H30ClN3O2 — CID 146220128

IUPAC[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride
SMILESCc1ccc(C(C)C)c(C(=O)NC[C@@H](NC(=O)[C@@H](C)[NH3+])c2ccccc2)c1.[Cl-]
InChIInChI=1S/C22H29N3O2.ClH/c1-14(2)18-11-10-15(3)12-19(18)22(27)24-13-20(25-21(26)16(4)23)17-8-6-5-7-9-17;/h5-12,14,16,20H,13,23H2,1-4H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1
InChIKeyVLBFOHVDVLFYHT-KYSFMIDTSA-N
MW403.95 g/mol
LogP-0.66
Rot. Bonds7

About [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride

[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride (PubChem CID 146220128) has the molecular formula C22H30ClN3O2 and a molecular weight of 403.95 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride
PubChem CID146220128
Molecular FormulaC22H30ClN3O2
Molecular Weight403.95 g/mol
Exact Mass403.20
IUPAC Name[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride
SMILESCc1ccc(C(C)C)c(C(=O)NC[C@@H](NC(=O)[C@@H](C)[NH3+])c2ccccc2)c1.[Cl-]
InChIInChI=1S/C22H29N3O2.ClH/c1-14(2)18-11-10-15(3)12-19(18)22(27)24-13-20(25-21(26)16(4)23)17-8-6-5-7-9-17;/h5-12,14,16,20H,13,23H2,1-4H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1
InChIKeyVLBFOHVDVLFYHT-KYSFMIDTSA-N
XLogP-0.66
TPSA85.84 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.95
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride with MolForge

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Related Compounds

(2R)-2-amino-N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]propanamide;hydrochloride
CID 159122628
2,4-dimethyl-N-[(2S)-2-phenylpropyl]benzamide
CID 26778990
2-hydroxy-4-methyl-N-(2-phenylpropyl)benzamide
CID 47098893
N-(2-hydroxy-2-phenylethyl)-2,5-dimethylbenzamide
CID 43391272
N-(2-bromo-2-phenylethyl)-2,4-dimethylbenzamide
CID 114308285
tert-butyl N-[(1R)-4-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1-phenylbutyl]carbamate
CID 159715005
N-(2-chloro-2-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114296047
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]pyridine-3-carboxamide
CID 146220042
2-(2,5-dimethylbenzoyl)-N-(2-hydroxypropyl)benzamide
CID 110886651
N-[1-(4-methylphenyl)propyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 17328405
N-(2-chloro-1-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114300235

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride?
The IUPAC name of [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride (CID 146220128) is [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride is Cc1ccc(C(C)C)c(C(=O)NC[C@@H](NC(=O)[C@@H](C)[NH3+])c2ccccc2)c1.[Cl-].
What is the InChIKey of [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride?
The InChIKey is VLBFOHVDVLFYHT-KYSFMIDTSA-N. The full InChI is InChI=1S/C22H29N3O2.ClH/c1-14(2)18-11-10-15(3)12-19(18)22(27)24-13-20(25-21(26)16(4)23)17-8-6-5-7-9-17;/h5-12,14,16,20H,13,23H2,1-4H3,(H,24,27)(H,25,26);1H/t16-,20-;/m1./s1.
What are the key properties of [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride?
[(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride has a molecular weight of 403.95 g/mol, XLogP of -0.66, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1S)-2-[(5-methyl-2-propan-2-ylbenzoyl)amino]-1-phenylethyl]amino]-1-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 146220128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).