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

C20H32N4O5S2 — CID 59115527

IUPAC(8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C20H32N4O5S2/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/h12,14-15H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t12-,14?,15-/m0/s1
InChIKeyRDDJLZGGOKNGGG-JDLVMGNASA-N
MW472.63 g/mol
LogP-0.07
Rot. Bonds10

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

(8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 59115527) has the molecular formula C20H32N4O5S2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID59115527
Molecular FormulaC20H32N4O5S2
Molecular Weight472.63 g/mol
Exact Mass472.18
IUPAC Name(8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C20H32N4O5S2/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/h12,14-15H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t12-,14?,15-/m0/s1
InChIKeyRDDJLZGGOKNGGG-JDLVMGNASA-N
XLogP-0.07
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide (CID 59115527) is (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is RDDJLZGGOKNGGG-JDLVMGNASA-N. The full InChI is InChI=1S/C20H32N4O5S2/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/h12,14-15H,5-11H2,1-4H3,(H,21,29)(H,22,26)(H,23,28)/t12-,14?,15-/m0/s1.
What are the key properties of (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 472.63 g/mol, XLogP of -0.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(2S)-3-oxobutan-2-yl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 59115527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).