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

C27H30Cl2N2O6 — CID 57018654

IUPACtrans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C27H30Cl2N2O6/c1-26(2)17(12-13-27(26,3)25(35)36)22(32)31-20(24(34)37-4)14-15-8-10-16(11-9-15)30-23(33)21-18(28)6-5-7-19(21)29/h5-11,17,20H,12-14H2,1-4H3,(H,30,33)(H,31,32)(H,35,36)/t17-,20?,27+/m1/s1
InChIKeySNYLKGCOVAPQRR-ALNZNMEXSA-N
MW549.45 g/mol
LogP4.97
Rot. Bonds8

About 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

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 (PubChem CID 57018654) has the molecular formula C27H30Cl2N2O6 and a molecular weight of 549.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID57018654
Molecular FormulaC27H30Cl2N2O6
Molecular Weight549.45 g/mol
Exact Mass548.15
IUPAC Nametrans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C
InChIInChI=1S/C27H30Cl2N2O6/c1-26(2)17(12-13-27(26,3)25(35)36)22(32)31-20(24(34)37-4)14-15-8-10-16(11-9-15)30-23(33)21-18(28)6-5-7-19(21)29/h5-11,17,20H,12-14H2,1-4H3,(H,30,33)(H,31,32)(H,35,36)/t17-,20?,27+/m1/s1
InChIKeySNYLKGCOVAPQRR-ALNZNMEXSA-N
XLogP4.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-isocyanoethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]propanoic acid
CID 22898788
2-[[(1S,3R)-3-cyano-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 91007619
disodium;(2S)-2-[[(1S,3R)-3-[(E)-2-carboxylatoethenyl]-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 22898718
(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 91022971
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
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
5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 20614703
trans-(1R,3S)-1,2,2-trimethyl-3-[[(2S)-3-naphthalen-2-yl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 59079988
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-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@H]1CC[C@@](C)(C(=O)O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is SNYLKGCOVAPQRR-ALNZNMEXSA-N. The full InChI is InChI=1S/C27H30Cl2N2O6/c1-26(2)17(12-13-27(26,3)25(35)36)22(32)31-20(24(34)37-4)14-15-8-10-16(11-9-15)30-23(33)21-18(28)6-5-7-19(21)29/h5-11,17,20H,12-14H2,1-4H3,(H,30,33)(H,31,32)(H,35,36)/t17-,20?,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 549.45 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57018654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).