tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

C42H65N5O9S — CID 58705599

About tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate

tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58705599) has the molecular formula C42H65N5O9S and a molecular weight of 816.07 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 58705599
• Molecular Formula: C42H65N5O9S
• Molecular Weight: 816.07 g/mol
• Exact Mass: 815.45
• IUPAC Name: tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C42H65N5O9S/c1-10-17-30(35(49)37(51)43-23-32(48)45-34(28-20-15-12-16-21-28)39(53)56-41(4,5)6)44-36(50)31-22-29(57-42(7,8)9)24-47(31)38(52)33(27-18-13-11-14-19-27)46-40(54)55-25-26(2)3/h12,15-16,20-21,26-27,29-31,33-34H,10-11,13-14,17-19,22-25H2,1-9H3,(H,43,51)(H,44,50)(H,45,48)(H,46,54)/t29-,30?,31?,33+,34?/m1/s1
• InChIKey: FKOFMQWHTRSQCN-XNEPNYFSSA-N
• XLogP: 4.99
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.07
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The IUPAC name of tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58705599) is tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate.

What is the SMILES notation for tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The canonical SMILES for tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is FKOFMQWHTRSQCN-XNEPNYFSSA-N. The full InChI is InChI=1S/C42H65N5O9S/c1-10-17-30(35(49)37(51)43-23-32(48)45-34(28-20-15-12-16-21-28)39(53)56-41(4,5)6)44-36(50)31-22-29(57-42(7,8)9)24-47(31)38(52)33(27-18-13-11-14-19-27)46-40(54)55-25-26(2)3/h12,15-16,20-21,26-27,29-31,33-34H,10-11,13-14,17-19,22-25H2,1-9H3,(H,43,51)(H,44,50)(H,45,48)(H,46,54)/t29-,30?,31?,33+,34?/m1/s1.

What are the key properties of tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 816.07 g/mol, XLogP of 4.99, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[[3-[[(4R)-4-tert-butylsulfanyl-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58705599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).