N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide

C21H36N4O4S2 — CID 21017154

IUPACN-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCCCS2)C(=O)C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C21H36N4O4S2/c1-5-8-15(18(27)20(29)22-12-17(26)23-14(2)3)24-19(28)16-11-21(13-25(16)4)30-9-6-7-10-31-21/h14-16H,5-13H2,1-4H3,(H,22,29)(H,23,26)(H,24,28)
InChIKeyGKGIGLHNGNFELR-UHFFFAOYSA-N
MW472.68 g/mol
LogP1.14
Rot. Bonds9

About N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide

N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide (PubChem CID 21017154) has the molecular formula C21H36N4O4S2 and a molecular weight of 472.68 g/mol. Its IUPAC name is N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide.

Molecular Properties

Compound NameN-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide
PubChem CID21017154
Molecular FormulaC21H36N4O4S2
Molecular Weight472.68 g/mol
Exact Mass472.22
IUPAC NameN-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCCCS2)C(=O)C(=O)NCC(=O)NC(C)C
InChIInChI=1S/C21H36N4O4S2/c1-5-8-15(18(27)20(29)22-12-17(26)23-14(2)3)24-19(28)16-11-21(13-25(16)4)30-9-6-7-10-31-21/h14-16H,5-13H2,1-4H3,(H,22,29)(H,23,26)(H,24,28)
InChIKeyGKGIGLHNGNFELR-UHFFFAOYSA-N
XLogP1.14
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.68
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide?
The IUPAC name of N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide (CID 21017154) is N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide.
What is the SMILES notation for N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide?
The canonical SMILES for N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide is CCCC(NC(=O)C1CC2(CN1C)SCCCCS2)C(=O)C(=O)NCC(=O)NC(C)C.
What is the InChIKey of N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide?
The InChIKey is GKGIGLHNGNFELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S2/c1-5-8-15(18(27)20(29)22-12-17(26)23-14(2)3)24-19(28)16-11-21(13-25(16)4)30-9-6-7-10-31-21/h14-16H,5-13H2,1-4H3,(H,22,29)(H,23,26)(H,24,28).
What are the key properties of N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide?
N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide has a molecular weight of 472.68 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-dioxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-2-methyl-6,11-dithia-2-azaspiro[4.6]undecane-3-carboxamide is sourced from PubChem (CID 21017154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).