tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate

C34H46N10O3S — CID 168833531

IUPACtert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)n1
InChIInChI=1S/C34H46N10O3S/c1-21-17-41(6)12-8-13-44(21)30-37-23(15-25(38-30)43-19-34(20-43)11-14-42(18-34)31(45)46-32(2,3)4)28-39-29(47-40-28)33(5)10-7-9-24-26(33)22(16-35)27(36)48-24/h15,21H,7-14,17-20,36H2,1-6H3/t21-,33-/m0/s1
InChIKeyOCYHLQSRENDSFA-VTLMBFNKSA-N
MW674.88 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 168833531) has the molecular formula C34H46N10O3S and a molecular weight of 674.88 g/mol. Its IUPAC name is tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate
PubChem CID168833531
Molecular FormulaC34H46N10O3S
Molecular Weight674.88 g/mol
Exact Mass674.35
IUPAC Nametert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate
SMILESC[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)n1
InChIInChI=1S/C34H46N10O3S/c1-21-17-41(6)12-8-13-44(21)30-37-23(15-25(38-30)43-19-34(20-43)11-14-42(18-34)31(45)46-32(2,3)4)28-39-29(47-40-28)33(5)10-7-9-24-26(33)22(16-35)27(36)48-24/h15,21H,7-14,17-20,36H2,1-6H3/t21-,33-/m0/s1
InChIKeyOCYHLQSRENDSFA-VTLMBFNKSA-N
XLogP4.66
TPSA153.77 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.88
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate (CID 168833531) is tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate is C[C@H]1CN(C)CCCN1c1nc(-c2noc([C@@]3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CC3(CCN(C(=O)OC(C)(C)C)C3)C2)n1.
What is the InChIKey of tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
The InChIKey is OCYHLQSRENDSFA-VTLMBFNKSA-N. The full InChI is InChI=1S/C34H46N10O3S/c1-21-17-41(6)12-8-13-44(21)30-37-23(15-25(38-30)43-19-34(20-43)11-14-42(18-34)31(45)46-32(2,3)4)28-39-29(47-40-28)33(5)10-7-9-24-26(33)22(16-35)27(36)48-24/h15,21H,7-14,17-20,36H2,1-6H3/t21-,33-/m0/s1.
What are the key properties of tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate?
tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 674.88 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 168833531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).