(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate

C37H45N5O4S — CID 169179728

IUPAC(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OCc1ccc(NC=O)cc1)c1cc(C2CC(C)C2)cc(N2Cc3c(SC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1
InChIInChI=1S/C37H45N5O4S/c1-5-41(37(45)46-22-26-8-10-30(11-9-26)38-23-43)34-17-29(28-13-25(3)14-28)18-35(39-34)42-21-32-31(36(42)44)15-27(16-33(32)47-4)20-40-12-6-7-24(2)19-40/h8-11,15-18,23-25,28H,5-7,12-14,19-22H2,1-4H3,(H,38,43)/t24-,25?,28?/m0/s1
InChIKeyOFSLBGVSLPUESE-UBWKCHSSSA-N
MW655.87 g/mol
LogP7.44
Rot. Bonds11

About (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate

(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate (PubChem CID 169179728) has the molecular formula C37H45N5O4S and a molecular weight of 655.87 g/mol. Its IUPAC name is (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate
PubChem CID169179728
Molecular FormulaC37H45N5O4S
Molecular Weight655.87 g/mol
Exact Mass655.32
IUPAC Name(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate
SMILESCCN(C(=O)OCc1ccc(NC=O)cc1)c1cc(C2CC(C)C2)cc(N2Cc3c(SC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1
InChIInChI=1S/C37H45N5O4S/c1-5-41(37(45)46-22-26-8-10-30(11-9-26)38-23-43)34-17-29(28-13-25(3)14-28)18-35(39-34)42-21-32-31(36(42)44)15-27(16-33(32)47-4)20-40-12-6-7-24(2)19-40/h8-11,15-18,23-25,28H,5-7,12-14,19-22H2,1-4H3,(H,38,43)/t24-,25?,28?/m0/s1
InChIKeyOFSLBGVSLPUESE-UBWKCHSSSA-N
XLogP7.44
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate (CID 169179728) is (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate is CCN(C(=O)OCc1ccc(NC=O)cc1)c1cc(C2CC(C)C2)cc(N2Cc3c(SC)cc(CN4CCC[C@H](C)C4)cc3C2=O)n1.
What is the InChIKey of (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate?
The InChIKey is OFSLBGVSLPUESE-UBWKCHSSSA-N. The full InChI is InChI=1S/C37H45N5O4S/c1-5-41(37(45)46-22-26-8-10-30(11-9-26)38-23-43)34-17-29(28-13-25(3)14-28)18-35(39-34)42-21-32-31(36(42)44)15-27(16-33(32)47-4)20-40-12-6-7-24(2)19-40/h8-11,15-18,23-25,28H,5-7,12-14,19-22H2,1-4H3,(H,38,43)/t24-,25?,28?/m0/s1.
What are the key properties of (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate?
(4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate has a molecular weight of 655.87 g/mol, XLogP of 7.44, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formamidophenyl)methyl N-ethyl-N-[4-(3-methylcyclobutyl)-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-7-methylsulfanyl-3-oxo-1H-isoindol-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 169179728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).