2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide

C29H36N4O8S — CID 59929617

IUPAC2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCOc1ccc(Oc2ccc(NS(=O)OC)cc2)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC3(CCCCC3)C2=O)c1
InChIInChI=1S/C29H36N4O8S/c1-28(2,3)24(34)23(33-26(36)29(31-27(33)37)15-7-6-8-16-29)25(35)30-21-17-20(39-4)13-14-22(21)41-19-11-9-18(10-12-19)32-42(38)40-5/h9-14,17,23,32H,6-8,15-16H2,1-5H3,(H,30,35)(H,31,37)
InChIKeyQQNDQMVVBJOGKA-UHFFFAOYSA-N
MW600.69 g/mol
LogP4.30
Rot. Bonds10

About 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide

2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide (PubChem CID 59929617) has the molecular formula C29H36N4O8S and a molecular weight of 600.69 g/mol. Its IUPAC name is 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide
PubChem CID59929617
Molecular FormulaC29H36N4O8S
Molecular Weight600.69 g/mol
Exact Mass600.23
IUPAC Name2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide
SMILESCOc1ccc(Oc2ccc(NS(=O)OC)cc2)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC3(CCCCC3)C2=O)c1
InChIInChI=1S/C29H36N4O8S/c1-28(2,3)24(34)23(33-26(36)29(31-27(33)37)15-7-6-8-16-29)25(35)30-21-17-20(39-4)13-14-22(21)41-19-11-9-18(10-12-19)32-42(38)40-5/h9-14,17,23,32H,6-8,15-16H2,1-5H3,(H,30,35)(H,31,37)
InChIKeyQQNDQMVVBJOGKA-UHFFFAOYSA-N
XLogP4.30
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.69
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide (CID 59929617) is 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide is COc1ccc(Oc2ccc(NS(=O)OC)cc2)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)NC3(CCCCC3)C2=O)c1.
What is the InChIKey of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide?
The InChIKey is QQNDQMVVBJOGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O8S/c1-28(2,3)24(34)23(33-26(36)29(31-27(33)37)15-7-6-8-16-29)25(35)30-21-17-20(39-4)13-14-22(21)41-19-11-9-18(10-12-19)32-42(38)40-5/h9-14,17,23,32H,6-8,15-16H2,1-5H3,(H,30,35)(H,31,37).
What are the key properties of 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide?
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide has a molecular weight of 600.69 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[5-methoxy-2-[4-(methoxysulfinylamino)phenoxy]phenyl]-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 59929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).