cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid

C43H49Cl2N3O8 — CID 159906804

About cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid

cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid (PubChem CID 159906804) has the molecular formula C43H49Cl2N3O8 and a molecular weight of 806.78 g/mol. Its IUPAC name is cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid
• PubChem CID: 159906804
• Molecular Formula: C43H49Cl2N3O8
• Molecular Weight: 806.78 g/mol
• Exact Mass: 805.29
• IUPAC Name: cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@H]5CC[C@H](C(=O)O)C5)cc4Cl)c3C)c2C)c(Cl)cc1CC[C@@H]1CC[C@H](C(=O)O)C1
• InChI: InChI=1S/C43H49Cl2N3O8/c1-24-30(22-55-40-36(44)19-27(38(47-40)53-3)13-11-26-12-14-28(17-26)42(49)50)7-5-9-34(24)35-10-6-8-31(25(35)2)23-56-41-37(45)20-32(39(48-41)54-4)21-46-33-16-15-29(18-33)43(51)52/h5-10,19-20,26,28-29,33,46H,11-18,21-23H2,1-4H3,(H,49,50)(H,51,52)/t26-,28+,29+,33-/m1/s1
• InChIKey: NWRGGAWFOSIHHS-MAWOIFGPSA-N
• XLogP: 9.02
• TPSA: 149.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.78
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid?

The IUPAC name of cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid (CID 159906804) is cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid is COc1nc(OCc2cccc(-c3cccc(COc4nc(OC)c(CN[C@@H]5CC[C@H](C(=O)O)C5)cc4Cl)c3C)c2C)c(Cl)cc1CC[C@@H]1CC[C@H](C(=O)O)C1.

What is the InChIKey of cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid?

The InChIKey is NWRGGAWFOSIHHS-MAWOIFGPSA-N. The full InChI is InChI=1S/C43H49Cl2N3O8/c1-24-30(22-55-40-36(44)19-27(38(47-40)53-3)13-11-26-12-14-28(17-26)42(49)50)7-5-9-34(24)35-10-6-8-31(25(35)2)23-56-41-37(45)20-32(39(48-41)54-4)21-46-33-16-15-29(18-33)43(51)52/h5-10,19-20,26,28-29,33,46H,11-18,21-23H2,1-4H3,(H,49,50)(H,51,52)/t26-,28+,29+,33-/m1/s1.

What are the key properties of cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid?

cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid has a molecular weight of 806.78 g/mol, XLogP of 9.02, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3S)-3-[2-[6-[[3-[3-[[5-[[[(1R,3S)-3-carboxycyclopentyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]ethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 159906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).