iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate

C43H46I2N4O7S — CID 129269022

IUPACiodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OI)CC1)S(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1
InChIInChI=1S/C43H46I2N4O7S/c1-2-49(35-21-17-32(18-22-35)43(53)56-45)57(54)37-8-6-7-33(27-37)40(50)47-39-24-23-36(48-25-4-3-5-26-48)28-38(39)41(51)46-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(52)55-44/h6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,46,51)(H,47,50)
InChIKeyHFRKIIMVYCVBIX-UHFFFAOYSA-N
MW1016.74 g/mol
LogP9.27
Rot. Bonds14

About iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate

iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate (PubChem CID 129269022) has the molecular formula C43H46I2N4O7S and a molecular weight of 1016.74 g/mol. Its IUPAC name is iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Nameiodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
PubChem CID129269022
Molecular FormulaC43H46I2N4O7S
Molecular Weight1016.74 g/mol
Exact Mass1016.12
IUPAC Nameiodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OI)CC1)S(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1
InChIInChI=1S/C43H46I2N4O7S/c1-2-49(35-21-17-32(18-22-35)43(53)56-45)57(54)37-8-6-7-33(27-37)40(50)47-39-24-23-36(48-25-4-3-5-26-48)28-38(39)41(51)46-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(52)55-44/h6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,46,51)(H,47,50)
InChIKeyHFRKIIMVYCVBIX-UHFFFAOYSA-N
XLogP9.27
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.74
LogP ≤ 59.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The IUPAC name of iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate (CID 129269022) is iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate.
What is the SMILES notation for iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The canonical SMILES for iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate is CCN(C1CCC(C(=O)OI)CC1)S(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1.
What is the InChIKey of iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The InChIKey is HFRKIIMVYCVBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46I2N4O7S/c1-2-49(35-21-17-32(18-22-35)43(53)56-45)57(54)37-8-6-7-33(27-37)40(50)47-39-24-23-36(48-25-4-3-5-26-48)28-38(39)41(51)46-34-19-13-30(14-20-34)10-9-29-11-15-31(16-12-29)42(52)55-44/h6-8,11-16,19-20,23-24,27-28,32,35H,2-5,9-10,17-18,21-22,25-26H2,1H3,(H,46,51)(H,47,50).
What are the key properties of iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate has a molecular weight of 1016.74 g/mol, XLogP of 9.27, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[2-[4-[[2-[[3-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]benzoyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 129269022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).