(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide

C36H46N2O8S — CID 139889974

IUPAC(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)NS(C)(=O)=O)[C@H]2OCOC2=O)cc1C
InChIInChI=1S/C36H46N2O8S/c1-26-16-17-28(22-27(26)2)12-7-5-11-21-44-33(34-36(41)46-25-45-34)35(40)38(24-32(39)37-47(3,42)43)20-10-4-6-13-29-18-19-30-14-8-9-15-31(30)23-29/h8-9,14-19,22-23,33-34H,4-7,10-13,20-21,24-25H2,1-3H3,(H,37,39)/t33-,34-/m1/s1
InChIKeyDCIGIWUOIBMVFV-KKLWWLSJSA-N
MW666.84 g/mol
LogP4.77
Rot. Bonds18

About (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide

(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide (PubChem CID 139889974) has the molecular formula C36H46N2O8S and a molecular weight of 666.84 g/mol. Its IUPAC name is (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide
PubChem CID139889974
Molecular FormulaC36H46N2O8S
Molecular Weight666.84 g/mol
Exact Mass666.30
IUPAC Name(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide
SMILESCc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)NS(C)(=O)=O)[C@H]2OCOC2=O)cc1C
InChIInChI=1S/C36H46N2O8S/c1-26-16-17-28(22-27(26)2)12-7-5-11-21-44-33(34-36(41)46-25-45-34)35(40)38(24-32(39)37-47(3,42)43)20-10-4-6-13-29-18-19-30-14-8-9-15-31(30)23-29/h8-9,14-19,22-23,33-34H,4-7,10-13,20-21,24-25H2,1-3H3,(H,37,39)/t33-,34-/m1/s1
InChIKeyDCIGIWUOIBMVFV-KKLWWLSJSA-N
XLogP4.77
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.84
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide?
The IUPAC name of (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide (CID 139889974) is (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide.
What is the SMILES notation for (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide?
The canonical SMILES for (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide is Cc1ccc(CCCCCO[C@@H](C(=O)N(CCCCCc2ccc3ccccc3c2)CC(=O)NS(C)(=O)=O)[C@H]2OCOC2=O)cc1C.
What is the InChIKey of (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide?
The InChIKey is DCIGIWUOIBMVFV-KKLWWLSJSA-N. The full InChI is InChI=1S/C36H46N2O8S/c1-26-16-17-28(22-27(26)2)12-7-5-11-21-44-33(34-36(41)46-25-45-34)35(40)38(24-32(39)37-47(3,42)43)20-10-4-6-13-29-18-19-30-14-8-9-15-31(30)23-29/h8-9,14-19,22-23,33-34H,4-7,10-13,20-21,24-25H2,1-3H3,(H,37,39)/t33-,34-/m1/s1.
What are the key properties of (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide?
(2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide has a molecular weight of 666.84 g/mol, XLogP of 4.77, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-(3,4-dimethylphenyl)pentoxy]-N-[2-(methanesulfonamido)-2-oxoethyl]-N-(5-naphthalen-2-ylpentyl)-2-[(4R)-5-oxo-1,3-dioxolan-4-yl]acetamide is sourced from PubChem (CID 139889974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).