[(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate

C50H56Cl6N4O9 — CID 87922624

About [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate

[(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate (PubChem CID 87922624) has the molecular formula C50H56Cl6N4O9 and a molecular weight of 1069.73 g/mol. Its IUPAC name is [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate.

Molecular Properties

• Compound Name: [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate
• PubChem CID: 87922624
• Molecular Formula: C50H56Cl6N4O9
• Molecular Weight: 1069.73 g/mol
• Exact Mass: 1066.22
• IUPAC Name: [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate
• SMILES: Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O[C@H](CNC(=O)c4ccc(Cl)c(C(=O)OC(C)(C)C)c4)CN4CCC(Oc5ccc(Cl)c(Cl)c5C)CC4)c3)CC2)ccc(Cl)c1Cl
• InChI: InChI=1S/C50H56Cl6N4O9/c1-28-42(12-10-40(53)44(28)55)66-33-14-18-59(19-15-33)26-32(61)24-57-46(62)30-6-8-38(51)36(22-30)48(64)68-35(25-58-47(63)31-7-9-39(52)37(23-31)49(65)69-50(3,4)5)27-60-20-16-34(17-21-60)67-43-13-11-41(54)45(56)29(43)2/h6-13,22-23,32-35,61H,14-21,24-27H2,1-5H3,(H,57,62)(H,58,63)/t32-,35-/m1/s1
• InChIKey: YTOYCEBMZIFDLE-FHPVIJFVSA-N
• XLogP: 10.31
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.73
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate?

The IUPAC name of [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate (CID 87922624) is [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate.

What is the SMILES notation for [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate?

The canonical SMILES for [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate is Cc1c(OC2CCN(C[C@H](O)CNC(=O)c3ccc(Cl)c(C(=O)O[C@H](CNC(=O)c4ccc(Cl)c(C(=O)OC(C)(C)C)c4)CN4CCC(Oc5ccc(Cl)c(Cl)c5C)CC4)c3)CC2)ccc(Cl)c1Cl.

What is the InChIKey of [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate?

The InChIKey is YTOYCEBMZIFDLE-FHPVIJFVSA-N. The full InChI is InChI=1S/C50H56Cl6N4O9/c1-28-42(12-10-40(53)44(28)55)66-33-14-18-59(19-15-33)26-32(61)24-57-46(62)30-6-8-38(51)36(22-30)48(64)68-35(25-58-47(63)31-7-9-39(52)37(23-31)49(65)69-50(3,4)5)27-60-20-16-34(17-21-60)67-43-13-11-41(54)45(56)29(43)2/h6-13,22-23,32-35,61H,14-21,24-27H2,1-5H3,(H,57,62)(H,58,63)/t32-,35-/m1/s1.

What are the key properties of [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate?

[(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate has a molecular weight of 1069.73 g/mol, XLogP of 10.31, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]propan-2-yl] 2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoate is sourced from PubChem (CID 87922624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).