{1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

C40H54F2N8O7 — CID 473856

About {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester

{1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (PubChem CID 473856) has the molecular formula C40H54F2N8O7 and a molecular weight of 796.90 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
• PubChem CID: 473856
• Molecular Formula: C40H54F2N8O7
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.41
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25-,29-,30-,31-,32-/m0/s1
• InChIKey: YJEITIRWMUEULI-PKAIDYEGSA-N
• XLogP: 5.00
• TPSA: 213.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: 1360

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.90
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester?

The IUPAC name of {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester (CID 473856) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S)-2,2-difluoro-6-methyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-1,3-dioxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester?

The canonical SMILES for {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester is CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)C(C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)(F)F.

What is the InChIKey of {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester?

The InChIKey is YJEITIRWMUEULI-PKAIDYEGSA-N. The full InChI is InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25-,29-,30-,31-,32-/m0/s1.

What are the key properties of {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester?

{1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester has a molecular weight of 796.90 g/mol, XLogP of 5.00, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for {1-[1-[1-(2,2-Difluoro-2-{2-methyl-1-[(pyridin-2-ylmethyl)-carbamoyl]-butylcarbamoyl}-acetyl)-3-methyl-butylcarbamoyl]-2-(1H-imidazol-4-yl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester is sourced from PubChem (CID 473856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).