1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one

C35H38N6O5S — CID 170403194

IUPAC1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)Cc3ccccc3)CC1)CO2
InChIInChI=1S/C35H38N6O5S/c1-23-8-6-9-24(2)31(23)29-20-30-39-34(38-29)40-47(44,45)27-13-7-12-26(19-27)32(42)37-21-35(22-46-30)14-16-41(17-15-35)33(43)28(36)18-25-10-4-3-5-11-25/h3-13,19-20,28H,14-18,21-22,36H2,1-2H3,(H,37,42)(H,38,39,40)
InChIKeyLIUCEUUUFQSPNK-UHFFFAOYSA-N
MW654.79 g/mol
LogP3.86
Rot. Bonds4

About 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one

1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one (PubChem CID 170403194) has the molecular formula C35H38N6O5S and a molecular weight of 654.79 g/mol. Its IUPAC name is 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one.

Molecular Properties

Compound Name1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
PubChem CID170403194
Molecular FormulaC35H38N6O5S
Molecular Weight654.79 g/mol
Exact Mass654.26
IUPAC Name1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)Cc3ccccc3)CC1)CO2
InChIInChI=1S/C35H38N6O5S/c1-23-8-6-9-24(2)31(23)29-20-30-39-34(38-29)40-47(44,45)27-13-7-12-26(19-27)32(42)37-21-35(22-46-30)14-16-41(17-15-35)33(43)28(36)18-25-10-4-3-5-11-25/h3-13,19-20,28H,14-18,21-22,36H2,1-2H3,(H,37,42)(H,38,39,40)
InChIKeyLIUCEUUUFQSPNK-UHFFFAOYSA-N
XLogP3.86
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.79
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one with MolForge

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Related Compounds

1'-(2-amino-4-methylpentanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403190
N-benzyl-6-(2,6-dimethylphenyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
CID 170403198
1'-(3,3-dimethylbutanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403287
6-(2,6-dimethylphenyl)-N-(2,2-dimethylpropyl)-2,2,14-trioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-1'-carboxamide
CID 170403195
6-(2,6-dimethylphenyl)-1'-(8-ethoxy-4-oxo-1H-quinoline-3-carbonyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one
CID 170403241
(11R)-12-(7-acetyl-7-azaspiro[3.5]nonan-2-yl)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163245289
(11R)-6-(2,6-dimethylphenyl)-12-[7-[(2S)-2-hydroxypropanoyl]-7-azaspiro[3.5]nonan-2-yl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170401750
ethyl 2-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]acetate
CID 167012416
4-[(11R)-6-(2,6-dimethylphenyl)-11-(2-methylpropyl)-2,2,13-trioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-12-yl]butanamide
CID 171463909
(11R)-6-[2-(hydroxymethyl)-6-methylphenyl]-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 170403169
(11R)-6-(2,6-dimethylphenyl)-12-(7-methyl-7-azaspiro[3.5]nonan-2-yl)-11-(2-methylpropyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one;hydrochloride
CID 169101970
(10R)-10,12-dibenzyl-6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,12,19-tetrazatricyclo[12.3.1.14,8]nonadeca-1(17),4,6,8(19),14(18),15-hexaen-13-one
CID 163244938

Frequently Asked Questions

What is the IUPAC name of 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?
The IUPAC name of 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one (CID 170403194) is 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one.
What is the SMILES notation for 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?
The canonical SMILES for 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)Cc3ccccc3)CC1)CO2.
What is the InChIKey of 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?
The InChIKey is LIUCEUUUFQSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O5S/c1-23-8-6-9-24(2)31(23)29-20-30-39-34(38-29)40-47(44,45)27-13-7-12-26(19-27)32(42)37-21-35(22-46-30)14-16-41(17-15-35)33(43)28(36)18-25-10-4-3-5-11-25/h3-13,19-20,28H,14-18,21-22,36H2,1-2H3,(H,37,42)(H,38,39,40).
What are the key properties of 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one?
1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one has a molecular weight of 654.79 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2-amino-3-phenylpropanoyl)-6-(2,6-dimethylphenyl)-2,2-dioxospiro[9-oxa-2λ6-thia-3,5,13,20-tetrazatricyclo[13.3.1.14,8]icosa-1(18),4,6,8(20),15(19),16-hexaene-11,4'-piperidine]-14-one is sourced from PubChem (CID 170403194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).