tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C43H58F2N8O7 — CID 90662806

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 90662806) has the molecular formula C43H58F2N8O7 and a molecular weight of 836.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 90662806
• Molecular Formula: C43H58F2N8O7
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C43H58F2N8O7/c1-6-27(2)35(39(57)49-26-30-19-13-14-20-46-30)53-40(58)43(44,45)36(54)31(23-28-15-9-7-10-16-28)50-38(56)33(25-34-47-21-22-48-34)51-37(55)32(24-29-17-11-8-12-18-29)52-41(59)60-42(3,4)5/h8,11-14,17-22,27-28,31-35H,6-7,9-10,15-16,23-26H2,1-5H3,(H,49,57)(H,50,56)(H,51,55)(H,52,59)(H,53,58)/t27-,31-,32-,33-,35-/m0/s1
• InChIKey: JWZGXCLUMDSLEP-NLQTYAGUSA-N
• XLogP: 4.38
• TPSA: 209.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 90662806) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1N=CC=N1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is JWZGXCLUMDSLEP-NLQTYAGUSA-N. The full InChI is InChI=1S/C43H58F2N8O7/c1-6-27(2)35(39(57)49-26-30-19-13-14-20-46-30)53-40(58)43(44,45)36(54)31(23-28-15-9-7-10-16-28)50-38(56)33(25-34-47-21-22-48-34)51-37(55)32(24-29-17-11-8-12-18-29)52-41(59)60-42(3,4)5/h8,11-14,17-22,27-28,31-35H,6-7,9-10,15-16,23-26H2,1-5H3,(H,49,57)(H,50,56)(H,51,55)(H,52,59)(H,53,58)/t27-,31-,32-,33-,35-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 836.98 g/mol, XLogP of 4.38, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-cyclohexyl-4,4-difluoro-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3,5-dioxopentan-2-yl]amino]-3-(2H-imidazol-2-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 90662806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).