(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid

C30H34F3N3O5 — CID 70280560

IUPAC(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O3.C2HF3O2/c1-34-24-17-15-21(16-18-24)20-31(25(27(30)32)14-8-9-19-29)28(33)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-7,10-13,15-18,25-26H,8-9,14,19-20,29H2,1H3,(H2,30,32);(H,6,7)/t25-;/m1./s1
InChIKeyPLCXJOHSWFLPCS-VQIWEWKSSA-N
MW573.61 g/mol
LogP4.47
Rot. Bonds12

About (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid

(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid (PubChem CID 70280560) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
PubChem CID70280560
Molecular FormulaC30H34F3N3O5
Molecular Weight573.61 g/mol
Exact Mass573.25
IUPAC Name(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H33N3O3.C2HF3O2/c1-34-24-17-15-21(16-18-24)20-31(25(27(30)32)14-8-9-19-29)28(33)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-7,10-13,15-18,25-26H,8-9,14,19-20,29H2,1H3,(H2,30,32);(H,6,7)/t25-;/m1./s1
InChIKeyPLCXJOHSWFLPCS-VQIWEWKSSA-N
XLogP4.47
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.61
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
(2R)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
(2R)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269
(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57076474
(2R)-5-(carbamoylamino)-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 57050076
(2R)-5-amino-2-[(4-ethoxyphenyl)methyl-(N'-nitrocarbamimidoyl)amino]pentanamide;2,2,2-trifluoroacetic acid
CID 67793144
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
2-[(4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 42895030
tert-butyl N-[(4R)-5-amino-4-[(4-amino-3,5-dichlorophenyl)methyl-(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamate
CID 57227911

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid (CID 70280560) is (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid is COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PLCXJOHSWFLPCS-VQIWEWKSSA-N. The full InChI is InChI=1S/C28H33N3O3.C2HF3O2/c1-34-24-17-15-21(16-18-24)20-31(25(27(30)32)14-8-9-19-29)28(33)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-7,10-13,15-18,25-26H,8-9,14,19-20,29H2,1H3,(H2,30,32);(H,6,7)/t25-;/m1./s1.
What are the key properties of (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid?
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.61 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).