sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate

C35H43Cl2N2NaO7 — CID 22898791

IUPACsodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C1(C)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C35H44Cl2N2O7.Na/c1-33(2,3)46-31(43)28-11-8-18-39(28)32(44)35(6)17-16-24(34(35,4)5)29(40)38-27(30(41)42)19-21-12-14-22(15-13-21)45-20-23-25(36)9-7-10-26(23)37;/h7,9-10,12-15,24,27-28H,8,11,16-20H2,1-6H3,(H,38,40)(H,41,42);/q;+1/p-1
InChIKeyZRTPHXMTSZFRAK-UHFFFAOYSA-M
MW697.63 g/mol
LogP2.13
Rot. Bonds10

About sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate

sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate (PubChem CID 22898791) has the molecular formula C35H43Cl2N2NaO7 and a molecular weight of 697.63 g/mol. Its IUPAC name is sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate
PubChem CID22898791
Molecular FormulaC35H43Cl2N2NaO7
Molecular Weight697.63 g/mol
Exact Mass696.23
IUPAC Namesodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)C1CCCN1C(=O)C1(C)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)[O-])C1(C)C.[Na+]
InChIInChI=1S/C35H44Cl2N2O7.Na/c1-33(2,3)46-31(43)28-11-8-18-39(28)32(44)35(6)17-16-24(34(35,4)5)29(40)38-27(30(41)42)19-21-12-14-22(15-13-21)45-20-23-25(36)9-7-10-26(23)37;/h7,9-10,12-15,24,27-28H,8,11,16-20H2,1-6H3,(H,38,40)(H,41,42);/q;+1/p-1
InChIKeyZRTPHXMTSZFRAK-UHFFFAOYSA-M
XLogP2.13
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.63
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
trans-(1R,3S)-3-[[(2S)-1-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclohexane-1-carboxylic acid
CID 59920218
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775
trans-(1R,3S)-3-[[(2S)-1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 59077083
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorophenyl)methoxy]phenyl]ethyl]carbamoyl]-8-methyl-1-thia-4,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 91157244
disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 22898718
trans-(1S,3R)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59079986

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate (CID 22898791) is sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate is CC(C)(C)OC(=O)C1CCCN1C(=O)C1(C)CCC(C(=O)NC(Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(=O)[O-])C1(C)C.[Na+].
What is the InChIKey of sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is ZRTPHXMTSZFRAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H44Cl2N2O7.Na/c1-33(2,3)46-31(43)28-11-8-18-39(28)32(44)35(6)17-16-24(34(35,4)5)29(40)38-27(30(41)42)19-21-12-14-22(15-13-21)45-20-23-25(36)9-7-10-26(23)37;/h7,9-10,12-15,24,27-28H,8,11,16-20H2,1-6H3,(H,38,40)(H,41,42);/q;+1/p-1.
What are the key properties of sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate?
sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 697.63 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2,2,3-trimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carbonyl]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 22898791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).