[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

C30H47N5O3+2 — CID 78225458

IUPAC[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[NH+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/p+2/t20-,23+,25+,26-,27-/m0/s1
InChIKeySTMKHYWFPMLFAV-PWZZVKMOSA-P
MW525.74 g/mol
LogP0.09
Rot. Bonds7

About [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium

[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 78225458) has the molecular formula C30H47N5O3+2 and a molecular weight of 525.74 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
PubChem CID78225458
Molecular FormulaC30H47N5O3+2
Molecular Weight525.74 g/mol
Exact Mass525.37
IUPAC Name[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[NH+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
InChIInChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/p+2/t20-,23+,25+,26-,27-/m0/s1
InChIKeySTMKHYWFPMLFAV-PWZZVKMOSA-P
XLogP0.09
TPSA99.56 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.74
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium with MolForge

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Related Compounds

(3S,6S,10aS)-6-[(2S)-2-(methylamino)propanamido]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-decahydropyrrolo[1,2-a]azocine-3-carboxamide
CID 25138069
1-[3,3-Dimethyl-2-(2-Methylamino-Propionylamino)-Butyryl]-Pyrrolidine-2-Carboxylic Acid(1,2,3,4-Tetrahydro-Naphthalen-1-Yl)-Amide
CID 4369343
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
(2S)-2-Amino-2-cyclohexyl-1-(1,3-dihydro-2H-isoindol-2-YL)ethanone
CID 17751406
2-amino-1-(2,3-dihydro-1H-isoindol-2-yl)-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butane-1,4-dione
CID 23646032
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 25241640
(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11166638
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(dimethylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11329163
(2S)-1-[(2S)-3,3-dimethyl-2-[(2R)-2-(methylamino)propanamido]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 11351234
2-[3-[2-[2-Cyano-(S)-pyrrolidin-1-yl]-2-oxoethylamino]-4-methyl-1-oxopentyl]-1,2,3,4-tetrahydroisoquinoline
CID 11494684
(2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-triene-5-carboxamide
CID 25138056
(2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-6-azatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),11,13-triene-5-carboxamide
CID 25138057

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium (CID 78225458) is [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[NH+]2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.
What is the InChIKey of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is STMKHYWFPMLFAV-PWZZVKMOSA-P. The full InChI is InChI=1S/C30H45N5O3/c1-20(31-2)28(36)33-27(22-11-4-3-5-12-22)30(38)35-18-23-14-9-17-34(23)19-26(35)29(37)32-25-16-8-13-21-10-6-7-15-24(21)25/h6-7,10,15,20,22-23,25-27,31H,3-5,8-9,11-14,16-19H2,1-2H3,(H,32,37)(H,33,36)/p+2/t20-,23+,25+,26-,27-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium?
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 525.74 g/mol, XLogP of 0.09, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 78225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).