methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate

C27H46N4O7 — CID 66972416

IUPACmethyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2C[C@](C)(O)C[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H46N4O7/c1-17(29(6)25(35)38-26(2,3)4)22(32)28-21(18-11-9-8-10-12-18)23(33)31-14-19-13-27(5,36)16-30(19)15-20(31)24(34)37-7/h17-21,36H,8-16H2,1-7H3,(H,28,32)/t17-,19+,20-,21-,27+/m0/s1
InChIKeySZQVEFBZSPDDID-HWZHPSCKSA-N
MW538.69 g/mol
LogP1.52
Rot. Bonds6

About methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate

methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate (PubChem CID 66972416) has the molecular formula C27H46N4O7 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate
PubChem CID66972416
Molecular FormulaC27H46N4O7
Molecular Weight538.69 g/mol
Exact Mass538.34
IUPAC Namemethyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN2C[C@](C)(O)C[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C27H46N4O7/c1-17(29(6)25(35)38-26(2,3)4)22(32)28-21(18-11-9-8-10-12-18)23(33)31-14-19-13-27(5,36)16-30(19)15-20(31)24(34)37-7/h17-21,36H,8-16H2,1-7H3,(H,28,32)/t17-,19+,20-,21-,27+/m0/s1
InChIKeySZQVEFBZSPDDID-HWZHPSCKSA-N
XLogP1.52
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86650954
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-5,7-difluoro-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86650939
methyl (2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 129101666
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-(4-benzoyl-1,3-thiazol-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86651004
4-O-benzyl 6-O-methyl (3aR,6S,6aR)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;methyl (3aR,6S,6aS)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carboxylate
CID 159905586
(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
CID 164533615
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
CID 137443771
tert-butyl N-[(2S)-1-[[(1S)-2-[(3aR,7aS)-6-[2-(4-hydroxyphenyl)ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 126511537
tert-butyl N-[(2S)-1-[[(1S)-2-[(5S,8aR)-5-benzyl-3-oxo-7-(2-phenylethyl)-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 142708855
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-ethylcarbamate
CID 86650965

Frequently Asked Questions

What is the IUPAC name of methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The IUPAC name of methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate (CID 66972416) is methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate.
What is the SMILES notation for methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The canonical SMILES for methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate is COC(=O)[C@@H]1CN2C[C@](C)(O)C[C@@H]2CN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
The InChIKey is SZQVEFBZSPDDID-HWZHPSCKSA-N. The full InChI is InChI=1S/C27H46N4O7/c1-17(29(6)25(35)38-26(2,3)4)22(32)28-21(18-11-9-8-10-12-18)23(33)31-14-19-13-27(5,36)16-30(19)15-20(31)24(34)37-7/h17-21,36H,8-16H2,1-7H3,(H,28,32)/t17-,19+,20-,21-,27+/m0/s1.
What are the key properties of methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate?
methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,7R,8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxylate is sourced from PubChem (CID 66972416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).