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

C35H51F2N5O7 — CID 86650954

About 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

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 (PubChem CID 86650954) has the molecular formula C35H51F2N5O7 and a molecular weight of 691.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86650954
• Molecular Formula: C35H51F2N5O7
• Molecular Weight: 691.82 g/mol
• Exact Mass: 691.38
• IUPAC Name: 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
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@](C)(O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H51F2N5O7/c1-21(40(6)32(46)49-33(2,3)4)29(43)39-28(22-11-14-35(36,37)15-12-22)31(45)42-18-23-17-34(5,47)20-41(23)19-26(42)30(44)38-25-13-16-48-27-10-8-7-9-24(25)27/h7-10,21-23,25-26,28,47H,11-20H2,1-6H3,(H,38,44)(H,39,43)/t21-,23+,25+,26-,28-,34+/m0/s1
• InChIKey: JAOZADHUJCKYAQ-PCEHTEGOSA-N
• XLogP: 3.23
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.82
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2C[C@@](C)(O)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is JAOZADHUJCKYAQ-PCEHTEGOSA-N. The full InChI is InChI=1S/C35H51F2N5O7/c1-21(40(6)32(46)49-33(2,3)4)29(43)39-28(22-11-14-35(36,37)15-12-22)31(45)42-18-23-17-34(5,47)20-41(23)19-26(42)30(44)38-25-13-16-48-27-10-8-7-9-24(25)27/h7-10,21-23,25-26,28,47H,11-20H2,1-6H3,(H,38,44)(H,39,43)/t21-,23+,25+,26-,28-,34+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 691.82 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 86650954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).