tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate

C41H55Cl2N3O9S — CID 86635944

IUPACtert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate
SMILESCOCCCc1cc(CN(C(=O)C(CNC(=O)OC(C)(C)C)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1
InChIInChI=1S/C41H55Cl2N3O9S/c1-28-21-35(42)38(36(43)22-28)54-19-18-52-34-14-10-29(11-15-34)23-31(26-44-40(48)55-41(2,3)4)39(47)46(33-12-13-33)27-30-24-32(9-7-16-51-5)45-37(25-30)53-17-8-20-56(6,49)50/h10-11,14-15,21-22,24-25,31,33H,7-9,12-13,16-20,23,26-27H2,1-6H3,(H,44,48)
InChIKeyHPKBNXIHVHOSRC-UHFFFAOYSA-N
MW836.88 g/mol
LogP7.42
Rot. Bonds22

About tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate (PubChem CID 86635944) has the molecular formula C41H55Cl2N3O9S and a molecular weight of 836.88 g/mol. Its IUPAC name is tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate
PubChem CID86635944
Molecular FormulaC41H55Cl2N3O9S
Molecular Weight836.88 g/mol
Exact Mass835.30
IUPAC Nametert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate
SMILESCOCCCc1cc(CN(C(=O)C(CNC(=O)OC(C)(C)C)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1
InChIInChI=1S/C41H55Cl2N3O9S/c1-28-21-35(42)38(36(43)22-28)54-19-18-52-34-14-10-29(11-15-34)23-31(26-44-40(48)55-41(2,3)4)39(47)46(33-12-13-33)27-30-24-32(9-7-16-51-5)45-37(25-30)53-17-8-20-56(6,49)50/h10-11,14-15,21-22,24-25,31,33H,7-9,12-13,16-20,23,26-27H2,1-6H3,(H,44,48)
InChIKeyHPKBNXIHVHOSRC-UHFFFAOYSA-N
XLogP7.42
TPSA142.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.88
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate (CID 86635944) is tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate is COCCCc1cc(CN(C(=O)C(CNC(=O)OC(C)(C)C)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCS(C)(=O)=O)n1.
What is the InChIKey of tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate?
The InChIKey is HPKBNXIHVHOSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55Cl2N3O9S/c1-28-21-35(42)38(36(43)22-28)54-19-18-52-34-14-10-29(11-15-34)23-31(26-44-40(48)55-41(2,3)4)39(47)46(33-12-13-33)27-30-24-32(9-7-16-51-5)45-37(25-30)53-17-8-20-56(6,49)50/h10-11,14-15,21-22,24-25,31,33H,7-9,12-13,16-20,23,26-27H2,1-6H3,(H,44,48).
What are the key properties of tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate has a molecular weight of 836.88 g/mol, XLogP of 7.42, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[cyclopropyl-[[2-(3-methoxypropyl)-6-(3-methylsulfonylpropoxy)-4-pyridinyl]methyl]amino]-2-[[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]methyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 86635944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).