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

C42H45I2N5O7S — CID 129269026

IUPACiodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OI)CC1)S(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1
InChIInChI=1S/C42H45I2N5O7S/c1-2-49(34-18-14-31(15-19-34)42(53)56-44)57(54)36-24-32(26-45-27-36)39(50)47-38-21-20-35(48-22-4-3-5-23-48)25-37(38)40(51)46-33-16-10-29(11-17-33)7-6-28-8-12-30(13-9-28)41(52)55-43/h8-13,16-17,20-21,24-27,31,34H,2-7,14-15,18-19,22-23H2,1H3,(H,46,51)(H,47,50)
InChIKeyLQVBHDLTUGORDC-UHFFFAOYSA-N
MW1017.72 g/mol
LogP8.66
Rot. Bonds14

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

iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate (PubChem CID 129269026) has the molecular formula C42H45I2N5O7S and a molecular weight of 1017.72 g/mol. Its IUPAC name is iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate.

Molecular Properties

Compound Nameiodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
PubChem CID129269026
Molecular FormulaC42H45I2N5O7S
Molecular Weight1017.72 g/mol
Exact Mass1017.11
IUPAC Nameiodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate
SMILESCCN(C1CCC(C(=O)OI)CC1)S(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1
InChIInChI=1S/C42H45I2N5O7S/c1-2-49(34-18-14-31(15-19-34)42(53)56-44)57(54)36-24-32(26-45-27-36)39(50)47-38-21-20-35(48-22-4-3-5-23-48)25-37(38)40(51)46-33-16-10-29(11-17-33)7-6-28-8-12-30(13-9-28)41(52)55-43/h8-13,16-17,20-21,24-27,31,34H,2-7,14-15,18-19,22-23H2,1H3,(H,46,51)(H,47,50)
InChIKeyLQVBHDLTUGORDC-UHFFFAOYSA-N
XLogP8.66
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.72
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The IUPAC name of iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate (CID 129269026) is iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate.
What is the SMILES notation for iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The canonical SMILES for iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate is CCN(C1CCC(C(=O)OI)CC1)S(=O)c1cncc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2ccc(CCc3ccc(C(=O)OI)cc3)cc2)c1.
What is the InChIKey of iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
The InChIKey is LQVBHDLTUGORDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45I2N5O7S/c1-2-49(34-18-14-31(15-19-34)42(53)56-44)57(54)36-24-32(26-45-27-36)39(50)47-38-21-20-35(48-22-4-3-5-23-48)25-37(38)40(51)46-33-16-10-29(11-17-33)7-6-28-8-12-30(13-9-28)41(52)55-43/h8-13,16-17,20-21,24-27,31,34H,2-7,14-15,18-19,22-23H2,1H3,(H,46,51)(H,47,50).
What are the key properties of iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate?
iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate has a molecular weight of 1017.72 g/mol, XLogP of 8.66, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-[2-[4-[[2-[[5-[ethyl-(4-iodooxycarbonylcyclohexyl)sulfinamoyl]pyridine-3-carbonyl]amino]-5-piperidin-1-ylbenzoyl]amino]phenyl]ethyl]benzoate is sourced from PubChem (CID 129269026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).