sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

C37H43N2NaO3 — CID 139750081

IUPACsodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCC(C)c1cn(CCCC(=O)[O-])cc1C(=O)c1cccc(NC(CCCc2ccccc2)CCCc2ccccc2)c1.[Na+]
InChIInChI=1S/C37H44N2O3.Na/c1-28(2)34-26-39(24-12-23-36(40)41)27-35(34)37(42)31-19-11-22-33(25-31)38-32(20-9-17-29-13-5-3-6-14-29)21-10-18-30-15-7-4-8-16-30;/h3-8,11,13-16,19,22,25-28,32,38H,9-10,12,17-18,20-21,23-24H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyWINVMDXLEABXIF-UHFFFAOYSA-M
MW586.75 g/mol
LogP4.20
Rot. Bonds17

About sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate

sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (PubChem CID 139750081) has the molecular formula C37H43N2NaO3 and a molecular weight of 586.75 g/mol. Its IUPAC name is sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
PubChem CID139750081
Molecular FormulaC37H43N2NaO3
Molecular Weight586.75 g/mol
Exact Mass586.32
IUPAC Namesodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
SMILESCC(C)c1cn(CCCC(=O)[O-])cc1C(=O)c1cccc(NC(CCCc2ccccc2)CCCc2ccccc2)c1.[Na+]
InChIInChI=1S/C37H44N2O3.Na/c1-28(2)34-26-39(24-12-23-36(40)41)27-35(34)37(42)31-19-11-22-33(25-31)38-32(20-9-17-29-13-5-3-6-14-29)21-10-18-30-15-7-4-8-16-30;/h3-8,11,13-16,19,22,25-28,32,38H,9-10,12,17-18,20-21,23-24H2,1-2H3,(H,40,41);/q;+1/p-1
InChIKeyWINVMDXLEABXIF-UHFFFAOYSA-M
XLogP4.20
TPSA74.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

sodium 4-[3-[3-(pentadecan-8-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750322
ethyl 4-[3-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750189
ethyl 4-[3-[3-(phenylmethoxycarbonylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750326
ethyl 4-[3-[3-(5-chloropentylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate
CID 139750183
sodium 4-[5-ethyl-1-methyl-4-[3-[[4-(2-methylpropyl)phenyl]methylamino]benzoyl]pyrrol-2-yl]butanoate
CID 139750094
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
4-[3-ethyl-4-[3-(octylamino)benzoyl]pyrrol-1-yl]butanoic acid
CID 139750084
ethyl 4-[3-(4-aminobenzoyl)-4-propan-2-ylpyrrol-1-yl]butanoate
CID 10854797
potassium 15-phenylpentadecanoate
CID 23717018
4-[3-[3-[1-[4-(2-methylpropyl)phenyl]propylamino]benzoyl]indol-1-yl]butanoic acid
CID 19024747
2-(3-benzoylanilino)propanoic acid;hydrate
CID 23341865

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The IUPAC name of sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate (CID 139750081) is sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate.
What is the SMILES notation for sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The canonical SMILES for sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is CC(C)c1cn(CCCC(=O)[O-])cc1C(=O)c1cccc(NC(CCCc2ccccc2)CCCc2ccccc2)c1.[Na+].
What is the InChIKey of sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
The InChIKey is WINVMDXLEABXIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44N2O3.Na/c1-28(2)34-26-39(24-12-23-36(40)41)27-35(34)37(42)31-19-11-22-33(25-31)38-32(20-9-17-29-13-5-3-6-14-29)21-10-18-30-15-7-4-8-16-30;/h3-8,11,13-16,19,22,25-28,32,38H,9-10,12,17-18,20-21,23-24H2,1-2H3,(H,40,41);/q;+1/p-1.
What are the key properties of sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate?
sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate has a molecular weight of 586.75 g/mol, XLogP of 4.20, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[3-(1,7-diphenylheptan-4-ylamino)benzoyl]-4-propan-2-ylpyrrol-1-yl]butanoate is sourced from PubChem (CID 139750081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).