tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C30H45F2N5O6 — CID 67891495

About tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 67891495) has the molecular formula C30H45F2N5O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 67891495
• Molecular Formula: C30H45F2N5O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.33
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2C(=O)CN)C(C)(C)C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H45F2N5O6/c1-17(35(8)28(41)43-30(5,6)7)26(39)34-25(29(2,3)4)27(40)36-12-11-22-24(36)18(15-37(22)23(38)14-33)16-42-19-9-10-20(31)21(32)13-19/h9-10,13,17-18,22,24-25H,11-12,14-16,33H2,1-8H3,(H,34,39)/t17-,18+,22+,24+,25+/m0/s1
• InChIKey: QEPFVYWLUVNZHD-ZPXFVRGFSA-N
• XLogP: 2.52
• TPSA: 134.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 67891495) is tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](COc1ccc(F)c(F)c1)CN2C(=O)CN)C(C)(C)C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is QEPFVYWLUVNZHD-ZPXFVRGFSA-N. The full InChI is InChI=1S/C30H45F2N5O6/c1-17(35(8)28(41)43-30(5,6)7)26(39)34-25(29(2,3)4)27(40)36-12-11-22-24(36)18(15-37(22)23(38)14-33)16-42-19-9-10-20(31)21(32)13-19/h9-10,13,17-18,22,24-25H,11-12,14-16,33H2,1-8H3,(H,34,39)/t17-,18+,22+,24+,25+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 609.72 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aR)-4-(2-aminoacetyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 67891495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).