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

C27H31Cl2NO6 — CID 59077083

About 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

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 (PubChem CID 59077083) has the molecular formula C27H31Cl2NO6 and a molecular weight of 536.45 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59077083
• Molecular Formula: C27H31Cl2NO6
• Molecular Weight: 536.45 g/mol
• Exact Mass: 535.15
• IUPAC Name: 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
• SMILES: CC1(C)[C@@H](C(=O)N[C@H](CC(=O)O)Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)CC[C@@]1(C)C(=O)O
• InChI: InChI=1S/C27H31Cl2NO6/c1-26(2)20(11-12-27(26,3)25(34)35)24(33)30-17(14-23(31)32)13-16-7-9-18(10-8-16)36-15-19-21(28)5-4-6-22(19)29/h4-10,17,20H,11-15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t17-,20+,27-/m0/s1
• InChIKey: SXRDBHKNIUKUSL-JTTANEKDSA-N
• XLogP: 5.60
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)[C@@H](C(=O)N[C@H](CC(=O)O)Cc2ccc(OCc3c(Cl)cccc3Cl)cc2)CC[C@@]1(C)C(=O)O.

What is the InChIKey of 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?

The InChIKey is SXRDBHKNIUKUSL-JTTANEKDSA-N. The full InChI is InChI=1S/C27H31Cl2NO6/c1-26(2)20(11-12-27(26,3)25(34)35)24(33)30-17(14-23(31)32)13-16-7-9-18(10-8-16)36-15-19-21(28)5-4-6-22(19)29/h4-10,17,20H,11-15H2,1-3H3,(H,30,33)(H,31,32)(H,34,35)/t17-,20+,27-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 536.45 g/mol, XLogP of 5.60, 10 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-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 59077083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).