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

C32H40N6O5S — CID 170403190

IUPAC1'-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)CC(C)C)CC1)CO2
InChIInChI=1S/C32H40N6O5S/c1-20(2)15-25(33)30(40)38-13-11-32(12-14-38)18-34-29(39)23-9-6-10-24(16-23)44(41,42)37-31-35-26(17-27(36-31)43-19-32)28-21(3)7-5-8-22(28)4/h5-10,16-17,20,25H,11-15,18-19,33H2,1-4H3,(H,34,39)(H,35,36,37)
InChIKeyBUWQXXJBZQQFSF-UHFFFAOYSA-N
MW620.78 g/mol
LogP3.67
Rot. Bonds4

About 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

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 (PubChem CID 170403190) has the molecular formula C32H40N6O5S and a molecular weight of 620.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-(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
PubChem CID170403190
Molecular FormulaC32H40N6O5S
Molecular Weight620.78 g/mol
Exact Mass620.28
IUPAC Name1'-(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
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)CC(C)C)CC1)CO2
InChIInChI=1S/C32H40N6O5S/c1-20(2)15-25(33)30(40)38-13-11-32(12-14-38)18-34-29(39)23-9-6-10-24(16-23)44(41,42)37-31-35-26(17-27(36-31)43-19-32)28-21(3)7-5-8-22(28)4/h5-10,16-17,20,25H,11-15,18-19,33H2,1-4H3,(H,34,39)(H,35,36,37)
InChIKeyBUWQXXJBZQQFSF-UHFFFAOYSA-N
XLogP3.67
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.78
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
tert-butyl (4S)-4-[[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'-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 170403226
(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
(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
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
tert-butyl 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]-6-azaspiro[3.4]octane-6-carboxylate;molecular hydrogen
CID 163245404
(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)methyl]-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 169093419

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NCC1(CCN(C(=O)C(N)CC(C)C)CC1)CO2.
What is the InChIKey of 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?
The InChIKey is BUWQXXJBZQQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O5S/c1-20(2)15-25(33)30(40)38-13-11-32(12-14-38)18-34-29(39)23-9-6-10-24(16-23)44(41,42)37-31-35-26(17-27(36-31)43-19-32)28-21(3)7-5-8-22(28)4/h5-10,16-17,20,25H,11-15,18-19,33H2,1-4H3,(H,34,39)(H,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 620.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170403190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).