methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

C27H32Cl2N2O5 — CID 59079951

IUPACmethyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(N)=O)C1(C)C
InChIInChI=1S/C27H32Cl2N2O5/c1-26(2)19(12-13-27(26,3)25(30)34)23(32)31-22(24(33)35-4)14-16-8-10-17(11-9-16)36-15-18-20(28)6-5-7-21(18)29/h5-11,19,22H,12-15H2,1-4H3,(H2,30,34)(H,31,32)/t19-,22+,27+/m1/s1
InChIKeyMNUVBCNUPIORNI-SWGGMNADSA-N
MW535.47 g/mol
LogP4.70
Rot. Bonds9

About methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate

methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (PubChem CID 59079951) has the molecular formula C27H32Cl2N2O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
PubChem CID59079951
Molecular FormulaC27H32Cl2N2O5
Molecular Weight535.47 g/mol
Exact Mass534.17
IUPAC Namemethyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(N)=O)C1(C)C
InChIInChI=1S/C27H32Cl2N2O5/c1-26(2)19(12-13-27(26,3)25(30)34)23(32)31-22(24(33)35-4)14-16-8-10-17(11-9-16)36-15-18-20(28)6-5-7-21(18)29/h5-11,19,22H,12-15H2,1-4H3,(H2,30,34)(H,31,32)/t19-,22+,27+/m1/s1
InChIKeyMNUVBCNUPIORNI-SWGGMNADSA-N
XLogP4.70
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
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
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
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
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
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
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[4-[(4-methoxyanilino)carbamoyl]cyclohexanecarbonyl]amino]propanoic acid
CID 10304424

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate (CID 59079951) is methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(N)=O)C1(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
The InChIKey is MNUVBCNUPIORNI-SWGGMNADSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5/c1-26(2)19(12-13-27(26,3)25(30)34)23(32)31-22(24(33)35-4)14-16-8-10-17(11-9-16)36-15-18-20(28)6-5-7-21(18)29/h5-11,19,22H,12-15H2,1-4H3,(H2,30,34)(H,31,32)/t19-,22+,27+/m1/s1.
What are the key properties of methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate has a molecular weight of 535.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 59079951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).