N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C34H49N5O6S — CID 70245493

IUPACN-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCCC(NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C
InChIInChI=1S/C34H49N5O6S/c1-9-25(35-27(40)20-45-24-17-13-16-23(19-24)38(7)8)30(42)36-26(18-22-14-11-10-12-15-22)28(41)32(44)39-21-46-34(5,6)29(39)31(43)37-33(2,3)4/h10-17,19,25-26,28-29,41H,9,18,20-21H2,1-8H3,(H,35,40)(H,36,42)(H,37,43)/t25?,26-,28-,29?/m0/s1
InChIKeyLGWMEBFDSBQIRO-LIDKWOEOSA-N
MW655.86 g/mol
LogP2.71
Rot. Bonds13

About N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 70245493) has the molecular formula C34H49N5O6S and a molecular weight of 655.86 g/mol. Its IUPAC name is N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
PubChem CID70245493
Molecular FormulaC34H49N5O6S
Molecular Weight655.86 g/mol
Exact Mass655.34
IUPAC NameN-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
SMILESCCC(NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C
InChIInChI=1S/C34H49N5O6S/c1-9-25(35-27(40)20-45-24-17-13-16-23(19-24)38(7)8)30(42)36-26(18-22-14-11-10-12-15-22)28(41)32(44)39-21-46-34(5,6)29(39)31(43)37-33(2,3)4/h10-17,19,25-26,28-29,41H,9,18,20-21H2,1-8H3,(H,35,40)(H,36,42)(H,37,43)/t25?,26-,28-,29?/m0/s1
InChIKeyLGWMEBFDSBQIRO-LIDKWOEOSA-N
XLogP2.71
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.86
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide with MolForge

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Related Compounds

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-3-methylsulfonyl-2-[[2-(3-propan-2-yloxyphenoxy)acetyl]amino]propanoyl]amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 501842
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(2-chlorophenoxy)acetyl]amino]butanediamide
CID 15954147
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(2,3-dimethylphenoxy)acetyl]amino]butanediamide
CID 501847
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-8-yloxyacetyl)amino]butanediamide
CID 15954150
(2S)-N-[(2S,3S)-4-[(4S)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-isoquinolin-5-yloxyacetyl)amino]butanediamide
CID 101051645
(2S)-N-[(2S,3S)-4-[4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[(2-quinolin-2-yloxyacetyl)amino]butanediamide
CID 501799
(2S)-N-[(2S,3S)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-[[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetyl]amino]butanediamide
CID 15954149
tert-butyl N-[(2S,3R)-4-[(4R)-4-(tert-butylcarbamoyl)-5,5-dimethyl-1,3-thiazolidin-3-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 10672815
(4R)-3-[(2S,3S)-3-[[(2S)-2-[[2-(3-benzylphenoxy)acetyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 16727978
(4R)-3-[(2S,3S)-3-[[2-(3-aminophenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 44588304
(4S)-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-ynyl-1,3-thiazolidine-4-carboxamide
CID 10280347
N-[(2-chlorophenyl)methyl]-3-[(2S,3S)-3-[[2-(2,6-dimethylphenoxy)acetyl]amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 58805301

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 70245493) is N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is CCC(NC(=O)COc1cccc(N(C)C)c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
The InChIKey is LGWMEBFDSBQIRO-LIDKWOEOSA-N. The full InChI is InChI=1S/C34H49N5O6S/c1-9-25(35-27(40)20-45-24-17-13-16-23(19-24)38(7)8)30(42)36-26(18-22-14-11-10-12-15-22)28(41)32(44)39-21-46-34(5,6)29(39)31(43)37-33(2,3)4/h10-17,19,25-26,28-29,41H,9,18,20-21H2,1-8H3,(H,35,40)(H,36,42)(H,37,43)/t25?,26-,28-,29?/m0/s1.
What are the key properties of N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?
N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 655.86 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(2S,3S)-3-[2-[[2-[3-(dimethylamino)phenoxy]acetyl]amino]butanoylamino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70245493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).