2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C56H66ClF2N7O8 — CID 167497137

About 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 167497137) has the molecular formula C56H66ClF2N7O8 and a molecular weight of 1038.63 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

• Compound Name: 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 167497137
• Molecular Formula: C56H66ClF2N7O8
• Molecular Weight: 1038.63 g/mol
• Exact Mass: 1037.46
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N2CCC(CC3CCN(CCNC(=O)C4CCC(NC[C@]5(c6ccccc6)Oc6cc(F)c(Cl)c(-c7c(C(N)=O)ccc(OC)c7F)c6[C@@H]5C)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C56H66ClF2N7O8/c1-33-47-45(31-41(58)50(57)49(47)48-40(52(60)68)14-16-44(73-3)51(48)59)74-56(33,38-7-5-4-6-8-38)32-62-39-12-9-36(10-13-39)53(69)61-22-28-64-23-17-34(18-24-64)29-35-19-25-65(26-20-35)54(70)37-11-15-43(72-2)42(30-37)66-27-21-46(67)63-55(66)71/h4-8,11,14-16,30-31,33-36,39,62H,9-10,12-13,17-29,32H2,1-3H3,(H2,60,68)(H,61,69)(H,63,67,71)/t33-,36?,39?,56-/m0/s1
• InChIKey: GFSSGZTXOHAJDC-CPSNCCETSA-N
• XLogP: 8.16
• TPSA: 184.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.63
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 167497137) is 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide.

What is the SMILES notation for 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The canonical SMILES for 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)N2CCC(CC3CCN(CCNC(=O)C4CCC(NC[C@]5(c6ccccc6)Oc6cc(F)c(Cl)c(-c7c(C(N)=O)ccc(OC)c7F)c6[C@@H]5C)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is GFSSGZTXOHAJDC-CPSNCCETSA-N. The full InChI is InChI=1S/C56H66ClF2N7O8/c1-33-47-45(31-41(58)50(57)49(47)48-40(52(60)68)14-16-44(73-3)51(48)59)74-56(33,38-7-5-4-6-8-38)32-62-39-12-9-36(10-13-39)53(69)61-22-28-64-23-17-34(18-24-64)29-35-19-25-65(26-20-35)54(70)37-11-15-43(72-2)42(30-37)66-27-21-46(67)63-55(66)71/h4-8,11,14-16,30-31,33-36,39,62H,9-10,12-13,17-29,32H2,1-3H3,(H2,60,68)(H,61,69)(H,63,67,71)/t33-,36?,39?,56-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 1038.63 g/mol, XLogP of 8.16, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[2-[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperidin-4-yl]methyl]piperidin-1-yl]ethylcarbamoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 167497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).