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

C27H32Cl2N2O5 — CID 59920218

IUPACtrans-(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
SMILESCC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(N)=O)CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C27H32Cl2N2O5/c1-26(2)19(6-5-13-27(26,3)25(34)35)24(33)31-22(23(30)32)14-16-9-11-17(12-10-16)36-15-18-20(28)7-4-8-21(18)29/h4,7-12,19,22H,5-6,13-15H2,1-3H3,(H2,30,32)(H,31,33)(H,34,35)/t19-,22+,27+/m1/s1
InChIKeyCQVMDQYYTBWGAQ-SWGGMNADSA-N
MW535.47 g/mol
LogP5.00
Rot. Bonds9

About 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

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 (PubChem CID 59920218) has the molecular formula C27H32Cl2N2O5 and a molecular weight of 535.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID59920218
Molecular FormulaC27H32Cl2N2O5
Molecular Weight535.47 g/mol
Exact Mass534.17
IUPAC Nametrans-(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
SMILESCC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(N)=O)CCC[C@@]1(C)C(=O)O
InChIInChI=1S/C27H32Cl2N2O5/c1-26(2)19(6-5-13-27(26,3)25(34)35)24(33)31-22(23(30)32)14-16-9-11-17(12-10-16)36-15-18-20(28)7-4-8-21(18)29/h4,7-12,19,22H,5-6,13-15H2,1-3H3,(H2,30,32)(H,31,33)(H,34,35)/t19-,22+,27+/m1/s1
InChIKeyCQVMDQYYTBWGAQ-SWGGMNADSA-N
XLogP5.00
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 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 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
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775
(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-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-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 18185140
(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-[[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
3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
CID 22898781
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)C(N)=O)CCC[C@@]1(C)C(=O)O.
What is the InChIKey of 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?
The InChIKey is CQVMDQYYTBWGAQ-SWGGMNADSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5/c1-26(2)19(6-5-13-27(26,3)25(34)35)24(33)31-22(23(30)32)14-16-9-11-17(12-10-16)36-15-18-20(28)7-4-8-21(18)29/h4,7-12,19,22H,5-6,13-15H2,1-3H3,(H2,30,32)(H,31,33)(H,34,35)/t19-,22+,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 535.47 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59920218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).