benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

C49H69ClFN7O8 — CID 177236813

About benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177236813) has the molecular formula C49H69ClFN7O8 and a molecular weight of 938.58 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 177236813
• Molecular Formula: C49H69ClFN7O8
• Molecular Weight: 938.58 g/mol
• Exact Mass: 937.49
• IUPAC Name: benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3NC[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C49H69ClFN7O8/c1-8-63-42-16-12-15-40(51)39(42)32-57-25-27-58(28-26-57)44(59)43(55-46(61)64-33-34-13-10-9-11-14-34)35-19-22-56(23-20-35)24-21-36-29-37(50)17-18-41(36)52-30-38(54-47(62)66-49(5,6)7)31-53-45(60)65-48(2,3)4/h9-18,29,35,38,43,52H,8,19-28,30-33H2,1-7H3,(H,53,60)(H,54,62)(H,55,61)/t38-,43-/m1/s1
• InChIKey: LJICIHICPXLNEI-BVXKYASOSA-N
• XLogP: 7.60
• TPSA: 163.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.58
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177236813) is benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](NC(=O)OCc2ccccc2)C2CCN(CCc3cc(Cl)ccc3NC[C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is LJICIHICPXLNEI-BVXKYASOSA-N. The full InChI is InChI=1S/C49H69ClFN7O8/c1-8-63-42-16-12-15-40(51)39(42)32-57-25-27-58(28-26-57)44(59)43(55-46(61)64-33-34-13-10-9-11-14-34)35-19-22-56(23-20-35)24-21-36-29-37(50)17-18-41(36)52-30-38(54-47(62)66-49(5,6)7)31-53-45(60)65-48(2,3)4/h9-18,29,35,38,43,52H,8,19-28,30-33H2,1-7H3,(H,53,60)(H,54,62)(H,55,61)/t38-,43-/m1/s1.

What are the key properties of benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate?

benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 938.58 g/mol, XLogP of 7.60, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1R)-1-[1-[2-[2-[[(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-chlorophenyl]ethyl]piperidin-4-yl]-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177236813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).