N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

C20H34N4O5S2 — CID 21017148

IUPACN-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)NC(C)C(C)=O
InChIInChI=1S/C20H34N4O5S2/c1-5-6-14(17(27)19(29)21-10-16(26)22-12(2)13(3)25)23-18(28)15-9-20(11-24(15)4)30-7-8-31-20/h12,14-15,17,27H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)
InChIKeyGDGUQZAGDIUPLN-UHFFFAOYSA-N
MW474.65 g/mol
LogP-0.28
Rot. Bonds10

About N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide

N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 21017148) has the molecular formula C20H34N4O5S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID21017148
Molecular FormulaC20H34N4O5S2
Molecular Weight474.65 g/mol
Exact Mass474.20
IUPAC NameN-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)NC(C)C(C)=O
InChIInChI=1S/C20H34N4O5S2/c1-5-6-14(17(27)19(29)21-10-16(26)22-12(2)13(3)25)23-18(28)15-9-20(11-24(15)4)30-7-8-31-20/h12,14-15,17,27H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)
InChIKeyGDGUQZAGDIUPLN-UHFFFAOYSA-N
XLogP-0.28
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 58604847
1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 91149969
tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 23521152
N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-1-methyl-4-oxopyrrolidine-2-carboxamide
CID 21017152
(2S)-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]hexan-3-yl]-1-methyl-4-oxopyrrolidine-2-carboxamide
CID 58605510
(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 59992798
tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 89328171
N-[1-[[2-[[1-(dimethylcarbamoyl)cyclopropyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-methyl-4-oxopyrrolidine-2-carboxamide
CID 148832153
5-hydroxy-6-[2-[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decan-3-yl]-2-oxoethyl]-4-oxo-N-[(1S)-2-oxo-1-phenylpropyl]nonanamide
CID 58263312
(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
CID 58605320
3-[[[7-(2-amino-2-cyclohexylacetyl)-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-hydroxymethyl]amino]-N-ethyl-2-hydroxyhexanamide
CID 23520960
2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
CID 21016321

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 21017148) is N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)C1CC2(CN1C)SCCS2)C(O)C(=O)NCC(=O)NC(C)C(C)=O.
What is the InChIKey of N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is GDGUQZAGDIUPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O5S2/c1-5-6-14(17(27)19(29)21-10-16(26)22-12(2)13(3)25)23-18(28)15-9-20(11-24(15)4)30-7-8-31-20/h12,14-15,17,27H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28).
What are the key properties of N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 474.65 g/mol, XLogP of -0.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 21017148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).