N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C37H43N5O7S — CID 58295926

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2c(C)noc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H43N5O7S/c1-24-35(26(3)49-39-24)50(45,46)38-18-10-15-30(28-16-17-32(47-4)33(23-28)48-5)42-36(43)29-13-9-14-31(34(29)37(42)44)41-21-19-40(20-22-41)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,38H,10,15,18-22H2,1-5H3/t25-,30-/m1/s1
InChIKeyRGVROIUJZAXULG-FYBSXPHGSA-N
MW701.85 g/mol
LogP5.29
Rot. Bonds13

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 58295926) has the molecular formula C37H43N5O7S and a molecular weight of 701.85 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID58295926
Molecular FormulaC37H43N5O7S
Molecular Weight701.85 g/mol
Exact Mass701.29
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCOc1ccc([C@@H](CCCNS(=O)(=O)c2c(C)noc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H43N5O7S/c1-24-35(26(3)49-39-24)50(45,46)38-18-10-15-30(28-16-17-32(47-4)33(23-28)48-5)42-36(43)29-13-9-14-31(34(29)37(42)44)41-21-19-40(20-22-41)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,38H,10,15,18-22H2,1-5H3/t25-,30-/m1/s1
InChIKeyRGVROIUJZAXULG-FYBSXPHGSA-N
XLogP5.29
TPSA134.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 58295926) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is COc1ccc([C@@H](CCCNS(=O)(=O)c2c(C)noc2C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is RGVROIUJZAXULG-FYBSXPHGSA-N. The full InChI is InChI=1S/C37H43N5O7S/c1-24-35(26(3)49-39-24)50(45,46)38-18-10-15-30(28-16-17-32(47-4)33(23-28)48-5)42-36(43)29-13-9-14-31(34(29)37(42)44)41-21-19-40(20-22-41)25(2)27-11-7-6-8-12-27/h6-9,11-14,16-17,23,25,30,38H,10,15,18-22H2,1-5H3/t25-,30-/m1/s1.
What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 701.85 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 58295926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).