tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate

C27H35N3O5S — CID 70206333

IUPACtert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
SMILESCC(C)CC(C(=O)Nn1c(=O)[nH]c2ccsc2c1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O5S/c1-17(2)16-20(23(31)29-30-24(32)22-21(14-15-36-22)28-26(30)34)19(25(33)35-27(3,4)5)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,19-20H,9,12-13,16H2,1-5H3,(H,28,34)(H,29,31)/t19-,20?/m0/s1
InChIKeyMWSOSXLVQAOGNA-XJDOXCRVSA-N
MW513.66 g/mol
LogP4.46
Rot. Bonds10

About tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate

tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate (PubChem CID 70206333) has the molecular formula C27H35N3O5S and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
PubChem CID70206333
Molecular FormulaC27H35N3O5S
Molecular Weight513.66 g/mol
Exact Mass513.23
IUPAC Nametert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
SMILESCC(C)CC(C(=O)Nn1c(=O)[nH]c2ccsc2c1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H35N3O5S/c1-17(2)16-20(23(31)29-30-24(32)22-21(14-15-36-22)28-26(30)34)19(25(33)35-27(3,4)5)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,19-20H,9,12-13,16H2,1-5H3,(H,28,34)(H,29,31)/t19-,20?/m0/s1
InChIKeyMWSOSXLVQAOGNA-XJDOXCRVSA-N
XLogP4.46
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3R)-3-[[2,4-dioxo-8-[2-(phenylmethoxycarbonylamino)acetyl]-1,3,8-triazaspiro[4.5]decan-3-yl]carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate
CID 86757303
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4-O-benzyl 1-O-tert-butyl (2S,3R)-3-(2-methylpropyl)-2-(3-methylsulfonyloxypropyl)butanedioate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate (CID 70206333) is tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate is CC(C)CC(C(=O)Nn1c(=O)[nH]c2ccsc2c1=O)[C@H](CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
The InChIKey is MWSOSXLVQAOGNA-XJDOXCRVSA-N. The full InChI is InChI=1S/C27H35N3O5S/c1-17(2)16-20(23(31)29-30-24(32)22-21(14-15-36-22)28-26(30)34)19(25(33)35-27(3,4)5)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14-15,17,19-20H,9,12-13,16H2,1-5H3,(H,28,34)(H,29,31)/t19-,20?/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate?
tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate has a molecular weight of 513.66 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)carbamoyl]-5-methyl-2-(3-phenylpropyl)hexanoate is sourced from PubChem (CID 70206333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).