(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

C56H85ClN10O11 — CID 162171090

IUPAC(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2(C)C.Cl.O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1
InChIInChI=1S/C28H41N5O5.C15H26N2O3.C13H17N3O3.ClH/c1-27(2,3)22(25(36)33-15-17-19(28(17,4)5)21(33)26(37)38-6)32-24(35)20(16-10-8-7-9-11-16)31-23(34)18-14-29-12-13-30-18;1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;17-12(10-8-14-6-7-15-10)16-11(13(18)19)9-4-2-1-3-5-9;/h12-14,16-17,19-22H,7-11,15H2,1-6H3,(H,31,34)(H,32,35);8-11H,7,16H2,1-6H3;6-9,11H,1-5H2,(H,16,17)(H,18,19);1H/t17?,19?,20-,21-,22+;8?,9?,10-,11+;11-;/m000./s1
InChIKeyUHKVYFHFUWGSDN-NJCZXYJISA-N
MW1109.81 g/mol
LogP5.02
Rot. Bonds13

About (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride

(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (PubChem CID 162171090) has the molecular formula C56H85ClN10O11 and a molecular weight of 1109.81 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
PubChem CID162171090
Molecular FormulaC56H85ClN10O11
Molecular Weight1109.81 g/mol
Exact Mass1108.61
IUPAC Name(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2(C)C.Cl.O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1
InChIInChI=1S/C28H41N5O5.C15H26N2O3.C13H17N3O3.ClH/c1-27(2,3)22(25(36)33-15-17-19(28(17,4)5)21(33)26(37)38-6)32-24(35)20(16-10-8-7-9-11-16)31-23(34)18-14-29-12-13-30-18;1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;17-12(10-8-14-6-7-15-10)16-11(13(18)19)9-4-2-1-3-5-9;/h12-14,16-17,19-22H,7-11,15H2,1-6H3,(H,31,34)(H,32,35);8-11H,7,16H2,1-6H3;6-9,11H,1-5H2,(H,16,17)(H,18,19);1H/t17?,19?,20-,21-,22+;8?,9?,10-,11+;11-;/m000./s1
InChIKeyUHKVYFHFUWGSDN-NJCZXYJISA-N
XLogP5.02
TPSA295.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.81
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The IUPAC name of (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride (CID 162171090) is (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride.
What is the SMILES notation for (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The canonical SMILES for (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.COC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C2(C)C.Cl.O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1.
What is the InChIKey of (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
The InChIKey is UHKVYFHFUWGSDN-NJCZXYJISA-N. The full InChI is InChI=1S/C28H41N5O5.C15H26N2O3.C13H17N3O3.ClH/c1-27(2,3)22(25(36)33-15-17-19(28(17,4)5)21(33)26(37)38-6)32-24(35)20(16-10-8-7-9-11-16)31-23(34)18-14-29-12-13-30-18;1-14(2,3)11(16)12(18)17-7-8-9(15(8,4)5)10(17)13(19)20-6;17-12(10-8-14-6-7-15-10)16-11(13(18)19)9-4-2-1-3-5-9;/h12-14,16-17,19-22H,7-11,15H2,1-6H3,(H,31,34)(H,32,35);8-11H,7,16H2,1-6H3;6-9,11H,1-5H2,(H,16,17)(H,18,19);1H/t17?,19?,20-,21-,22+;8?,9?,10-,11+;11-;/m000./s1.
What are the key properties of (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride?
(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride has a molecular weight of 1109.81 g/mol, XLogP of 5.02, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetic acid;methyl (2S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;methyl (2S)-3-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride is sourced from PubChem (CID 162171090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).