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

C38H53N5O5 — CID 142708855

IUPACtert-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
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H](Cc3ccccc3)CN(CCc3ccccc3)C[C@H]12)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H53N5O5/c1-27(40(5)37(47)48-38(2,3)4)35(45)39-34(30-19-13-8-14-20-30)36(46)42-26-33(44)43-31(23-29-17-11-7-12-18-29)24-41(25-32(42)43)22-21-28-15-9-6-10-16-28/h6-7,9-12,15-18,27,30-32,34H,8,13-14,19-26H2,1-5H3,(H,39,45)/t27-,31-,32+,34-/m0/s1
InChIKeyKMDUUIIIHGRSQI-NHNSCNPUSA-N
MW659.87 g/mol
LogP4.47
Rot. Bonds10

About 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

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 (PubChem CID 142708855) has the molecular formula C38H53N5O5 and a molecular weight of 659.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID142708855
Molecular FormulaC38H53N5O5
Molecular Weight659.87 g/mol
Exact Mass659.40
IUPAC Nametert-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
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H](Cc3ccccc3)CN(CCc3ccccc3)C[C@H]12)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C38H53N5O5/c1-27(40(5)37(47)48-38(2,3)4)35(45)39-34(30-19-13-8-14-20-30)36(46)42-26-33(44)43-31(23-29-17-11-7-12-18-29)24-41(25-32(42)43)22-21-28-15-9-6-10-16-28/h6-7,9-12,15-18,27,30-32,34H,8,13-14,19-26H2,1-5H3,(H,39,45)/t27-,31-,32+,34-/m0/s1
InChIKeyKMDUUIIIHGRSQI-NHNSCNPUSA-N
XLogP4.47
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.87
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-aminopropanamide;hydrochloride
CID 67380488
(2S)-N-[(1S)-2-[(5R,8aS)-5-benzyl-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340513
tert-butyl (2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetate
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(2S)-N-[(1S)-2-[(5S,8aR)-5-[(4-methylphenyl)methyl]-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340639
(2S)-N-[(1S)-2-[(5S,8aR)-3,6-dioxo-7-(2-phenylethyl)-5-[(4-phenylphenyl)methyl]-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
CID 142708852
(2S)-N-[(1S)-2-[(5S,8aR)-5-benzyl-3,6-dioxo-7-(3-phenylpropyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide;hydrochloride
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(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
benzyl (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-carboxylate
CID 170692725
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)-N-[(1S)-2-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 53340637

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H](C(=O)N1CC(=O)N2[C@@H](Cc3ccccc3)CN(CCc3ccccc3)C[C@H]12)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is KMDUUIIIHGRSQI-NHNSCNPUSA-N. The full InChI is InChI=1S/C38H53N5O5/c1-27(40(5)37(47)48-38(2,3)4)35(45)39-34(30-19-13-8-14-20-30)36(46)42-26-33(44)43-31(23-29-17-11-7-12-18-29)24-41(25-32(42)43)22-21-28-15-9-6-10-16-28/h6-7,9-12,15-18,27,30-32,34H,8,13-14,19-26H2,1-5H3,(H,39,45)/t27-,31-,32+,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 659.87 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142708855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).