2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

C28H36FN5O5S — CID 158897826

IUPAC2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CC(OC)C3)C4)c2)nc1
InChIInChI=1S/C28H36FN5O5S/c1-27(22-13-18(5-7-23(22)29)14-25(35)24-8-6-20(38-3)15-31-24)28(40(36,37)33(2)26(30)32-27)9-10-34(17-28)16-19-11-21(12-19)39-4/h5-8,13,15,19,21H,9-12,14,16-17H2,1-4H3,(H2,30,32)/t19?,21?,27-,28+/m1/s1
InChIKeyJFBDUXDYGWCDTN-JFHMMHRUSA-N
MW573.69 g/mol
LogP2.33
Rot. Bonds8

About 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone

2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (PubChem CID 158897826) has the molecular formula C28H36FN5O5S and a molecular weight of 573.69 g/mol. Its IUPAC name is 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
PubChem CID158897826
Molecular FormulaC28H36FN5O5S
Molecular Weight573.69 g/mol
Exact Mass573.24
IUPAC Name2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
SMILESCOc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CC(OC)C3)C4)c2)nc1
InChIInChI=1S/C28H36FN5O5S/c1-27(22-13-18(5-7-23(22)29)14-25(35)24-8-6-20(38-3)15-31-24)28(40(36,37)33(2)26(30)32-27)9-10-34(17-28)16-19-11-21(12-19)39-4/h5-8,13,15,19,21H,9-12,14,16-17H2,1-4H3,(H2,30,32)/t19?,21?,27-,28+/m1/s1
InChIKeyJFBDUXDYGWCDTN-JFHMMHRUSA-N
XLogP2.33
TPSA127.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[3-[(5S,10R)-8-amino-7,10-dimethyl-2-methylsulfonyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 157499676
2-[3-[(5R,10R)-8-amino-2-(benzenesulfonyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 157080062
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093
2-[3-[(5S,10R)-8-amino-7,10-dimethyl-6,6-dioxo-2-(pyridin-3-ylmethylsulfonyl)-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 161459500
N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
2-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 153235513
2-[3-[(1R,5S,6R)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone
CID 160717024
2-[3-[(5S)-3-amino-2,5-dimethyl-6,7-dihydro-2H-1,4-thiazepin-5-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 153119064
2-[3-[(8S)-6-amino-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-chloro-2-pyridinyl)ethanone
CID 58304283
2-[3-[(8R)-6-amino-5,8-dimethyl-4-methylidene-4-oxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(1,3-dimethylpyrazol-4-yl)ethanone
CID 159848745
2-[3-[(8R)-6-amino-8-methyl-5-thia-7-azaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxypyrazin-2-yl)ethanone
CID 158190731
N-[5-[(5R,10R)-8-amino-2-(cyclopropylmethyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorocyclohexa-1,3-dien-1-yl]-5-fluoropyridine-2-carboxamide
CID 137468755

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The IUPAC name of 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone (CID 158897826) is 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is COc1ccc(C(=O)Cc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@]34CCN(CC3CC(OC)C3)C4)c2)nc1.
What is the InChIKey of 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
The InChIKey is JFBDUXDYGWCDTN-JFHMMHRUSA-N. The full InChI is InChI=1S/C28H36FN5O5S/c1-27(22-13-18(5-7-23(22)29)14-25(35)24-8-6-20(38-3)15-31-24)28(40(36,37)33(2)26(30)32-27)9-10-34(17-28)16-19-11-21(12-19)39-4/h5-8,13,15,19,21H,9-12,14,16-17H2,1-4H3,(H2,30,32)/t19?,21?,27-,28+/m1/s1.
What are the key properties of 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone?
2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone has a molecular weight of 573.69 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5S,10R)-8-amino-2-[(3-methoxycyclobutyl)methyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-1-(5-methoxy-2-pyridinyl)ethanone is sourced from PubChem (CID 158897826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).