2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide

C28H34ClF3N4O5S — CID 58679473

IUPAC2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide
SMILESCCN(CC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC1(C)C)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(N)CC(F)(F)F
InChIInChI=1S/C28H34ClF3N4O5S/c1-4-36(15-21-24(19-10-12-20(29)13-11-19)42(39,40)35-27(21,2)3)26(38)23(17-41-16-18-8-6-5-7-9-18)34-25(37)22(33)14-28(30,31)32/h5-13,22-23,35H,4,14-17,33H2,1-3H3,(H,34,37)/t22?,23-/m1/s1
InChIKeyQWRVXZSXRMSKLG-OZAIVSQSSA-N
MW631.12 g/mol
LogP3.59
Rot. Bonds12

About 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide

2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide (PubChem CID 58679473) has the molecular formula C28H34ClF3N4O5S and a molecular weight of 631.12 g/mol. Its IUPAC name is 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound Name2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide
PubChem CID58679473
Molecular FormulaC28H34ClF3N4O5S
Molecular Weight631.12 g/mol
Exact Mass630.19
IUPAC Name2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide
SMILESCCN(CC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC1(C)C)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(N)CC(F)(F)F
InChIInChI=1S/C28H34ClF3N4O5S/c1-4-36(15-21-24(19-10-12-20(29)13-11-19)42(39,40)35-27(21,2)3)26(38)23(17-41-16-18-8-6-5-7-9-18)34-25(37)22(33)14-28(30,31)32/h5-13,22-23,35H,4,14-17,33H2,1-3H3,(H,34,37)/t22?,23-/m1/s1
InChIKeyQWRVXZSXRMSKLG-OZAIVSQSSA-N
XLogP3.59
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.12
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl]-N-ethyl-5-phenylpentanamide;hydrochloride
CID 162308246
2-amino-N-[(2R)-1-[2-[3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]ethyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 162326452
2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-diethyl-2-methyl-1,1-dioxo-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 58719348
2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-diethyl-2-methyl-1,1-dioxo-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride
CID 162324942
2-amino-N-[(2R)-1-[ethyl-[[3-(3-methylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 158096101
tert-butyl N-[1-[[(2R)-1-[[3-(4-tert-butylphenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 58719349
2-amino-N-[(2R)-1-[[3-(2-bromophenyl)-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 10305123
2-amino-N-[(2R)-1-[ethyl-[(3-naphthalen-1-yl-2,2-dioxo-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 58719353
2-amino-N-[(2R)-1-[ethyl-[(1-methyl-2,2-dioxo-3-phenyl-2λ6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;hydrochloride
CID 162340173
2-amino-N-[(2R)-1-[ethyl-[[3-(4-fluorophenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl]methyl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 58719414
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(2,2-dioxo-3-phenyl-2lambda6-thia-1-azaspiro[4.5]dec-3-en-4-yl)methyl]-N-ethyl-5-phenylpentanamide
CID 10144894
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoic acid
CID 15922425

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide (CID 58679473) is 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide is CCN(CC1=C(c2ccc(Cl)cc2)S(=O)(=O)NC1(C)C)C(=O)[C@@H](COCc1ccccc1)NC(=O)C(N)CC(F)(F)F.
What is the InChIKey of 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide?
The InChIKey is QWRVXZSXRMSKLG-OZAIVSQSSA-N. The full InChI is InChI=1S/C28H34ClF3N4O5S/c1-4-36(15-21-24(19-10-12-20(29)13-11-19)42(39,40)35-27(21,2)3)26(38)23(17-41-16-18-8-6-5-7-9-18)34-25(37)22(33)14-28(30,31)32/h5-13,22-23,35H,4,14-17,33H2,1-3H3,(H,34,37)/t22?,23-/m1/s1.
What are the key properties of 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide?
2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide has a molecular weight of 631.12 g/mol, XLogP of 3.59, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2R)-1-[[5-(4-chlorophenyl)-3,3-dimethyl-1,1-dioxo-2H-1,2-thiazol-4-yl]methyl-ethylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 58679473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).