(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid

C20H32N4O6S2 — CID 59115530

IUPAC(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C20H32N4O6S2/c1-4-6-13(16(26)18(28)21-10-15(25)22-12(2)19(29)30)23-17(27)14-9-20(11-24(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)(H,29,30)/t12-,13?,14-/m0/s1
InChIKeyJLPAHKMLRNQGTF-HPNRGHHYSA-N
MW488.63 g/mol
LogP-0.18
Rot. Bonds10

About (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 59115530) has the molecular formula C20H32N4O6S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid
PubChem CID59115530
Molecular FormulaC20H32N4O6S2
Molecular Weight488.63 g/mol
Exact Mass488.18
IUPAC Name(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid
SMILESCCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C20H32N4O6S2/c1-4-6-13(16(26)18(28)21-10-15(25)22-12(2)19(29)30)23-17(27)14-9-20(11-24(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)(H,29,30)/t12-,13?,14-/m0/s1
InChIKeyJLPAHKMLRNQGTF-HPNRGHHYSA-N
XLogP-0.18
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid (CID 59115530) is (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid is CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is JLPAHKMLRNQGTF-HPNRGHHYSA-N. The full InChI is InChI=1S/C20H32N4O6S2/c1-4-6-13(16(26)18(28)21-10-15(25)22-12(2)19(29)30)23-17(27)14-9-20(11-24(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)(H,29,30)/t12-,13?,14-/m0/s1.
What are the key properties of (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid?
(2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of -0.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[3-[[(3S)-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 59115530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).