[3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate

C96H79N11O14 — CID 118485983

About [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate

[3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 118485983) has the molecular formula C96H79N11O14 and a molecular weight of 1610.75 g/mol. Its IUPAC name is [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate
• PubChem CID: 118485983
• Molecular Formula: C96H79N11O14
• Molecular Weight: 1610.75 g/mol
• Exact Mass: 1609.58
• IUPAC Name: [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate
• SMILES: Cc1ccc(NC(=O)N(c2cccc(O)c2)c2cccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)N(C)c5cccc(OC(=O)Nc6ccc(Cc7ccc(NC(=O)N(c8cccc(O)c8)c8cccc(OC(=O)Nc9ccc(Cc%10ccc(NC(=O)N(c%11cccc(O)c%11)c%11cccc(O)c%11)cc%10)cc9)c8)cc7)cc6)c5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C96H79N11O14/c1-62-24-38-69(39-25-62)98-92(114)106(79-13-5-19-85(110)57-79)81-15-8-22-88(60-81)120-95(117)102-74-48-34-66(35-49-74)52-63-26-40-70(41-27-63)97-90(112)104(2)76-10-7-21-87(59-76)119-94(116)101-73-46-32-67(33-47-73)54-65-30-44-72(45-31-65)100-93(115)107(80-14-6-20-86(111)58-80)82-16-9-23-89(61-82)121-96(118)103-75-50-36-68(37-51-75)53-64-28-42-71(43-29-64)99-91(113)105(77-11-3-17-83(108)55-77)78-12-4-18-84(109)56-78/h3-51,55-61,108-111H,52-54H2,1-2H3,(H,97,112)(H,98,114)(H,99,113)(H,100,115)(H,101,116)(H,102,117)(H,103,118)
• InChIKey: AVBPZEDQVZXEJZ-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 325.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1610.75
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate?

The IUPAC name of [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate (CID 118485983) is [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate.

What is the SMILES notation for [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate?

The canonical SMILES for [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate is Cc1ccc(NC(=O)N(c2cccc(O)c2)c2cccc(OC(=O)Nc3ccc(Cc4ccc(NC(=O)N(C)c5cccc(OC(=O)Nc6ccc(Cc7ccc(NC(=O)N(c8cccc(O)c8)c8cccc(OC(=O)Nc9ccc(Cc%10ccc(NC(=O)N(c%11cccc(O)c%11)c%11cccc(O)c%11)cc%10)cc9)c8)cc7)cc6)c5)cc4)cc3)c2)cc1.

What is the InChIKey of [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate?

The InChIKey is AVBPZEDQVZXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H79N11O14/c1-62-24-38-69(39-25-62)98-92(114)106(79-13-5-19-85(110)57-79)81-15-8-22-88(60-81)120-95(117)102-74-48-34-66(35-49-74)52-63-26-40-70(41-27-63)97-90(112)104(2)76-10-7-21-87(59-76)119-94(116)101-73-46-32-67(33-47-73)54-65-30-44-72(45-31-65)100-93(115)107(80-14-6-20-86(111)58-80)82-16-9-23-89(61-82)121-96(118)103-75-50-36-68(37-51-75)53-64-28-42-71(43-29-64)99-91(113)105(77-11-3-17-83(108)55-77)78-12-4-18-84(109)56-78/h3-51,55-61,108-111H,52-54H2,1-2H3,(H,97,112)(H,98,114)(H,99,113)(H,100,115)(H,101,116)(H,102,117)(H,103,118).

What are the key properties of [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate?

[3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 1610.75 g/mol, XLogP of 22.20, 23 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-hydroxy-N-[[4-[[4-[[3-[[4-[[4-[[3-[3-hydroxy-N-[(4-methylphenyl)carbamoyl]anilino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl-methylamino]phenoxy]carbonylamino]phenyl]methyl]phenyl]carbamoyl]anilino]phenyl] N-[4-[[4-[bis(3-hydroxyphenyl)carbamoylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 118485983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).