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

C45H63N5O9S — CID 58605375

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

tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (PubChem CID 58605375) has the molecular formula C45H63N5O9S and a molecular weight of 850.09 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[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-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• PubChem CID: 58605375
• Molecular Formula: C45H63N5O9S
• Molecular Weight: 850.09 g/mol
• Exact Mass: 849.43
• IUPAC Name: tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
• SMILES: CCCC(NC(=O)C1C[C@@H](SCc2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C45H63N5O9S/c1-7-17-34(39(52)41(54)46-25-36(51)48-38(32-22-15-10-16-23-32)43(56)59-45(4,5)6)47-40(53)35-24-33(60-28-30-18-11-8-12-19-30)26-50(35)42(55)37(31-20-13-9-14-21-31)49-44(57)58-27-29(2)3/h8,10-12,15-16,18-19,22-23,29,31,33-35,37-38H,7,9,13-14,17,20-21,24-28H2,1-6H3,(H,46,54)(H,47,53)(H,48,51)(H,49,57)/t33-,34?,35?,37?,38?/m1/s1
• InChIKey: IIZFRHGTDQGNOG-MRBPRVMJSA-N
• XLogP: 5.39
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.09
LogP ≤ 5	5.39
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-benzylsulfanyl-1-[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-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate (CID 58605375) is tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[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-benzylsulfanyl-1-[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-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is CCCC(NC(=O)C1C[C@@H](SCc2ccccc2)CN1C(=O)C(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-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate?

The InChIKey is IIZFRHGTDQGNOG-MRBPRVMJSA-N. The full InChI is InChI=1S/C45H63N5O9S/c1-7-17-34(39(52)41(54)46-25-36(51)48-38(32-22-15-10-16-23-32)43(56)59-45(4,5)6)47-40(53)35-24-33(60-28-30-18-11-8-12-19-30)26-50(35)42(55)37(31-20-13-9-14-21-31)49-44(57)58-27-29(2)3/h8,10-12,15-16,18-19,22-23,29,31,33-35,37-38H,7,9,13-14,17,20-21,24-28H2,1-6H3,(H,46,54)(H,47,53)(H,48,51)(H,49,57)/t33-,34?,35?,37?,38?/m1/s1.

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

tert-butyl 2-[[2-[[3-[[(4R)-4-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate has a molecular weight of 850.09 g/mol, XLogP of 5.39, 19 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-benzylsulfanyl-1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 58605375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).