trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate

C27H33NO5S — CID 153161039

IUPACtrans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](CSCc1ccccc1)C(=O)CCCc1ccc(OC)cc1
InChIInChI=1S/C27H33NO5S/c1-3-33-27(31)23-16-22(23)26(30)28-24(18-34-17-20-8-5-4-6-9-20)25(29)11-7-10-19-12-14-21(32-2)15-13-19/h4-6,8-9,12-15,22-24H,3,7,10-11,16-18H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1
InChIKeyWCJFQUQWRJFIJS-HJOGWXRNSA-N
MW483.63 g/mol
LogP4.20
Rot. Bonds14

About trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 153161039) has the molecular formula C27H33NO5S and a molecular weight of 483.63 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID153161039
Molecular FormulaC27H33NO5S
Molecular Weight483.63 g/mol
Exact Mass483.21
IUPAC Nametrans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](CSCc1ccccc1)C(=O)CCCc1ccc(OC)cc1
InChIInChI=1S/C27H33NO5S/c1-3-33-27(31)23-16-22(23)26(30)28-24(18-34-17-20-8-5-4-6-9-20)25(29)11-7-10-19-12-14-21(32-2)15-13-19/h4-6,8-9,12-15,22-24H,3,7,10-11,16-18H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1
InChIKeyWCJFQUQWRJFIJS-HJOGWXRNSA-N
XLogP4.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(2-phenylethylcarbamoyl)cyclopropane-1-carboxylate
CID 102105174
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl 3-benzylsulfanyl-2-[(2,5-dimethoxyphenyl)sulfonylamino]propanoate
CID 5010520
ethyl (4R)-4-(chloroamino)-5-[(4-methoxyphenyl)methylsulfanyl]pentanoate
CID 59542951
2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132714732
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
N-cyclohexyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]butanamide
CID 132617112
ethyl (3R)-3-hydroxy-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 10859039
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
N-cyclopentyl-2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-(2-phenylethyl)amino]propanamide
CID 132613418

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate (CID 153161039) is trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)N[C@@H](CSCc1ccccc1)C(=O)CCCc1ccc(OC)cc1.
What is the InChIKey of trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is WCJFQUQWRJFIJS-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H33NO5S/c1-3-33-27(31)23-16-22(23)26(30)28-24(18-34-17-20-8-5-4-6-9-20)25(29)11-7-10-19-12-14-21(32-2)15-13-19/h4-6,8-9,12-15,22-24H,3,7,10-11,16-18H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 483.63 g/mol, XLogP of 4.20, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 153161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).