[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

C27H40N3O2+ — CID 9129659

IUPAC[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH2+][C@@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C27H39N3O2/c1-17(2)24(21-12-14-22(15-13-21)27(6,7)8)29-20(5)26(32)28-16-23(31)30-25-18(3)10-9-11-19(25)4/h9-15,17,20,24,29H,16H2,1-8H3,(H,28,32)(H,30,31)/p+1/t20-,24+/m0/s1
InChIKeyQHITWVDPAUKWHE-GBXCKJPGSA-O
MW438.64 g/mol
LogP4.00
Rot. Bonds8

About [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium

[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (PubChem CID 9129659) has the molecular formula C27H40N3O2+ and a molecular weight of 438.64 g/mol. Its IUPAC name is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
PubChem CID9129659
Molecular FormulaC27H40N3O2+
Molecular Weight438.64 g/mol
Exact Mass438.31
IUPAC Name[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH2+][C@@H](c1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C27H39N3O2/c1-17(2)24(21-12-14-22(15-13-21)27(6,7)8)29-20(5)26(32)28-16-23(31)30-25-18(3)10-9-11-19(25)4/h9-15,17,20,24,29H,16H2,1-8H3,(H,28,32)(H,30,31)/p+1/t20-,24+/m0/s1
InChIKeyQHITWVDPAUKWHE-GBXCKJPGSA-O
XLogP4.00
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9129665
(2S)-2-(4-tert-butylphenyl)sulfanyl-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8858892
[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2R)-1-(methylamino)-1-oxopropan-2-yl]azanium
CID 9129711
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043983
[(1R)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium
CID 9043996
[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8646000
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
2-[[2-(5-tert-butyl-2-methylphenyl)sulfanylacetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8590599
(2R)-2-amino-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide;hydrochloride
CID 119268629
[2-(2,6-dimethylanilino)-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9131551
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-[(1S)-1-(4-tert-butylphenyl)-2-methylpropyl]azanium
CID 9129818
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 40918629

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium (CID 9129659) is [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH2+][C@@H](c1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
The InChIKey is QHITWVDPAUKWHE-GBXCKJPGSA-O. The full InChI is InChI=1S/C27H39N3O2/c1-17(2)24(21-12-14-22(15-13-21)27(6,7)8)29-20(5)26(32)28-16-23(31)30-25-18(3)10-9-11-19(25)4/h9-15,17,20,24,29H,16H2,1-8H3,(H,28,32)(H,30,31)/p+1/t20-,24+/m0/s1.
What are the key properties of [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium?
[(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium has a molecular weight of 438.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-tert-butylphenyl)-2-methylpropyl]-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9129659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).