2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide

C37H55N7O6 — CID 73348056

IUPAC2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide
SMILESCCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H55N7O6/c1-5-12-25(28(45)33(48)40-24-15-16-24)41-34(49)30-37(17-10-7-11-18-37)22-44(30)35(50)29(36(2,3)4)43-32(47)27(23-13-8-6-9-14-23)42-31(46)26-21-38-19-20-39-26/h19-21,23-25,27,29-30H,5-18,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25?,27-,29+,30?/m0/s1
InChIKeyBHCRGMRNLAEFPS-PBAYGLGTSA-N
MW693.89 g/mol
LogP2.98
Rot. Bonds13

About 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide

2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide (PubChem CID 73348056) has the molecular formula C37H55N7O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide
PubChem CID73348056
Molecular FormulaC37H55N7O6
Molecular Weight693.89 g/mol
Exact Mass693.42
IUPAC Name2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide
SMILESCCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1
InChIInChI=1S/C37H55N7O6/c1-5-12-25(28(45)33(48)40-24-15-16-24)41-34(49)30-37(17-10-7-11-18-37)22-44(30)35(50)29(36(2,3)4)43-32(47)27(23-13-8-6-9-14-23)42-31(46)26-21-38-19-20-39-26/h19-21,23-25,27,29-30H,5-18,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25?,27-,29+,30?/m0/s1
InChIKeyBHCRGMRNLAEFPS-PBAYGLGTSA-N
XLogP2.98
TPSA179.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.89
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide?
The IUPAC name of 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide (CID 73348056) is 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide.
What is the SMILES notation for 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide?
The canonical SMILES for 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide is CCCC(NC(=O)C1N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c2cnccn2)C2CCCCC2)C(C)(C)C)CC12CCCCC2)C(=O)C(=O)NC1CC1.
What is the InChIKey of 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide?
The InChIKey is BHCRGMRNLAEFPS-PBAYGLGTSA-N. The full InChI is InChI=1S/C37H55N7O6/c1-5-12-25(28(45)33(48)40-24-15-16-24)41-34(49)30-37(17-10-7-11-18-37)22-44(30)35(50)29(36(2,3)4)43-32(47)27(23-13-8-6-9-14-23)42-31(46)26-21-38-19-20-39-26/h19-21,23-25,27,29-30H,5-18,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25?,27-,29+,30?/m0/s1.
What are the key properties of 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide?
2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide has a molecular weight of 693.89 g/mol, XLogP of 2.98, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azaspiro[3.5]nonane-3-carboxamide is sourced from PubChem (CID 73348056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).