(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide

C12H22N4O2S — CID 169318395

IUPAC(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(N)=O)CS2
InChIInChI=1S/C12H22N4O2S/c1-7(2)9(13)11(18)16-4-3-12(6-16)15-8(5-19-12)10(14)17/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)/t8-,9-,12?/m0/s1
InChIKeyGDSLRVVLDYDZPS-VTGJNACWSA-N
MW286.40 g/mol
LogP-0.91
Rot. Bonds3

About (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide

(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide (PubChem CID 169318395) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide.

Molecular Properties

Compound Name(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide
PubChem CID169318395
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide
SMILESCC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(N)=O)CS2
InChIInChI=1S/C12H22N4O2S/c1-7(2)9(13)11(18)16-4-3-12(6-16)15-8(5-19-12)10(14)17/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)/t8-,9-,12?/m0/s1
InChIKeyGDSLRVVLDYDZPS-VTGJNACWSA-N
XLogP-0.91
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide with MolForge

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Related Compounds

Penicillin deriv. 32
CID 454965
Prolyl-leucyl-thiazolidine-2-carboxamide
CID 127834
Penicillin deriv. 24
CID 454957
H-Pro-Leu-D-Thz-NH2
CID 90675112
H-D-Thz-Leu-Gly-NH2
CID 90675113
(2S)-2-[4-(methylsulfanylmethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 9877970
(2S)-2-[(4R)-4-(methylsulfanylmethyl)-2-oxopyrrolidin-1-yl]butanamide
CID 11436159
H-Pyr-Leu-D-Thz-NH2
CID 13312533
H-D-Thz-Leu-Pro-NH2
CID 13312543
H-Pro-Leu-Gly-Thz-NH2
CID 73351475
H-Thz-Leu-Gly-NH2
CID 73356022
H-Pro-Leu-Gly-DL-2Thz-NH2
CID 90662816

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide?
The IUPAC name of (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide (CID 169318395) is (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide.
What is the SMILES notation for (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide?
The canonical SMILES for (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide is CC(C)[C@H](N)C(=O)N1CCC2(C1)N[C@H](C(N)=O)CS2.
What is the InChIKey of (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide?
The InChIKey is GDSLRVVLDYDZPS-VTGJNACWSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-7(2)9(13)11(18)16-4-3-12(6-16)15-8(5-19-12)10(14)17/h7-9,15H,3-6,13H2,1-2H3,(H2,14,17)/t8-,9-,12?/m0/s1.
What are the key properties of (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide?
(3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of -0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[(2S)-2-amino-3-methylbutanoyl]-1-thia-4,7-diazaspiro[4.4]nonane-3-carboxamide is sourced from PubChem (CID 169318395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).