tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C28H38N4O6S — CID 177181714

IUPACtert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C28H38N4O6S/c1-16-24(39-15-29-16)19-10-8-17(9-11-19)21(14-33)30-25(35)22-12-20(34)13-32(22)26(36)23(18-6-5-7-18)31-27(37)38-28(2,3)4/h8-11,15,18,20-23,33-34H,5-7,12-14H2,1-4H3,(H,30,35)(H,31,37)/t20-,21+,22+,23+/m1/s1
InChIKeyAMWPCFMDHHHZCW-LDVJMBRRSA-N
MW558.70 g/mol
LogP2.92
Rot. Bonds8

About tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177181714) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID177181714
Molecular FormulaC28H38N4O6S
Molecular Weight558.70 g/mol
Exact Mass558.25
IUPAC Nametert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC2)cc1
InChIInChI=1S/C28H38N4O6S/c1-16-24(39-15-29-16)19-10-8-17(9-11-19)21(14-33)30-25(35)22-12-20(34)13-32(22)26(36)23(18-6-5-7-18)31-27(37)38-28(2,3)4/h8-11,15,18,20-23,33-34H,5-7,12-14H2,1-4H3,(H,30,35)(H,31,37)/t20-,21+,22+,23+/m1/s1
InChIKeyAMWPCFMDHHHZCW-LDVJMBRRSA-N
XLogP2.92
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.70
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 146548469
(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164875436
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]pyrrolidine-2-carboxamide
CID 155400974
(2S,4R)-1-[2-[3-(2-bromoethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 139530904
tert-butyl N-[3-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]cyclobutyl]carbamate
CID 169087109
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
methyl (3S)-3-[[(2S,4R)-1-[(2R)-4-(3-cyclopropylprop-2-ynoxy)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 176573063
tert-butyl 3-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropanoate
CID 171820675
(2S,4R)-4-hydroxy-2-[[3-methoxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 170156283
(2S,4S)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide
CID 162006900
(2S,4R)-1-[(2R)-2-(cyclopropylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 154684252
tert-butyl 4-[(3S)-3-[[(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]piperazine-1-carboxylate
CID 177224524

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 177181714) is tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is Cc1ncsc1-c1ccc([C@H](CO)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2CCC2)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is AMWPCFMDHHHZCW-LDVJMBRRSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-16-24(39-15-29-16)19-10-8-17(9-11-19)21(14-33)30-25(35)22-12-20(34)13-32(22)26(36)23(18-6-5-7-18)31-27(37)38-28(2,3)4/h8-11,15,18,20-23,33-34H,5-7,12-14H2,1-4H3,(H,30,35)(H,31,37)/t20-,21+,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 558.70 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclobutyl-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177181714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).