(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

C27H39N5O5S2 — CID 58699798

IUPAC(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2
InChIInChI=1S/C27H39N5O5S2/c1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18/h10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t19-,20-,21+/m0/s1
InChIKeyCPFJRFDEBURGOE-PCCBWWKXSA-N
MW577.77 g/mol
LogP2.94
Rot. Bonds7

About (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid

(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 58699798) has the molecular formula C27H39N5O5S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID58699798
Molecular FormulaC27H39N5O5S2
Molecular Weight577.77 g/mol
Exact Mass577.24
IUPAC Name(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2
InChIInChI=1S/C27H39N5O5S2/c1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18/h10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t19-,20-,21+/m0/s1
InChIKeyCPFJRFDEBURGOE-PCCBWWKXSA-N
XLogP2.94
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid (CID 58699798) is (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2(C[C@H]1C(=O)O)SCCCS2.
What is the InChIKey of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CPFJRFDEBURGOE-PCCBWWKXSA-N. The full InChI is InChI=1S/C27H39N5O5S2/c1-26(2,3)21(24(35)32-16-27(14-19(32)25(36)37)38-12-7-13-39-27)31-23(34)20(17-8-5-4-6-9-17)30-22(33)18-15-28-10-11-29-18/h10-11,15,17,19-21H,4-9,12-14,16H2,1-3H3,(H,30,33)(H,31,34)(H,36,37)/t19-,20-,21+/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 577.77 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 58699798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).