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

C34H47N5O5S — CID 86651004

About 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

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 (PubChem CID 86651004) has the molecular formula C34H47N5O5S and a molecular weight of 637.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86651004
• Molecular Formula: C34H47N5O5S
• Molecular Weight: 637.85 g/mol
• Exact Mass: 637.33
• IUPAC Name: 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
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H47N5O5S/c1-22(37(5)33(43)44-34(2,3)4)30(41)36-28(23-13-8-6-9-14-23)32(42)39-19-25-17-12-18-38(25)20-27(39)31-35-26(21-45-31)29(40)24-15-10-7-11-16-24/h7,10-11,15-16,21-23,25,27-28H,6,8-9,12-14,17-20H2,1-5H3,(H,36,41)/t22-,25+,27-,28-/m0/s1
• InChIKey: IYNKWZKWKSTVHS-MZRLSVQCSA-N
• XLogP: 5.04
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.85
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1c1nc(C(=O)c2ccccc2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 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?

The InChIKey is IYNKWZKWKSTVHS-MZRLSVQCSA-N. The full InChI is InChI=1S/C34H47N5O5S/c1-22(37(5)33(43)44-34(2,3)4)30(41)36-28(23-13-8-6-9-14-23)32(42)39-19-25-17-12-18-38(25)20-27(39)31-35-26(21-45-31)29(40)24-15-10-7-11-16-24/h7,10-11,15-16,21-23,25,27-28H,6,8-9,12-14,17-20H2,1-5H3,(H,36,41)/t22-,25+,27-,28-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 637.85 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 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,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 is sourced from PubChem (CID 86651004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).