2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide

C55H63ClF2N6O8 — CID 172991528

About 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 172991528) has the molecular formula C55H63ClF2N6O8 and a molecular weight of 1009.59 g/mol. Its IUPAC name is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• PubChem CID: 172991528
• Molecular Formula: C55H63ClF2N6O8
• Molecular Weight: 1009.59 g/mol
• Exact Mass: 1008.44
• IUPAC Name: 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCN(CCCC(=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/C55H63ClF2N6O8/c1-33-46-44(31-39(57)49(56)48(46)47-38(51(59)67)16-18-43(71-3)50(47)58)72-55(33,36-8-5-4-6-9-36)32-60-37-14-11-34(12-15-37)41(65)10-7-24-62-26-20-54(21-27-62)22-28-63(29-23-54)52(68)35-13-17-42(70-2)40(30-35)64-25-19-45(66)61-53(64)69/h4-6,8-9,13,16-18,30-31,33-34,37,60H,7,10-12,14-15,19-29,32H2,1-3H3,(H2,59,67)(H,61,66,69)/t33-,34?,37?,55-/m0/s1
• InChIKey: QZCQIMVNBSXJHT-KCYXZPKRSA-N
• XLogP: 8.76
• TPSA: 172.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.59
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide (CID 172991528) is 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)N2CCC3(CCN(CCCC(=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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide?

The InChIKey is QZCQIMVNBSXJHT-KCYXZPKRSA-N. The full InChI is InChI=1S/C55H63ClF2N6O8/c1-33-46-44(31-39(57)49(56)48(46)47-38(51(59)67)16-18-43(71-3)50(47)58)72-55(33,36-8-5-4-6-9-36)32-60-37-14-11-34(12-15-37)41(65)10-7-24-62-26-20-54(21-27-62)22-28-63(29-23-54)52(68)35-13-17-42(70-2)40(30-35)64-25-19-45(66)61-53(64)69/h4-6,8-9,13,16-18,30-31,33-34,37,60H,7,10-12,14-15,19-29,32H2,1-3H3,(H2,59,67)(H,61,66,69)/t33-,34?,37?,55-/m0/s1.

What are the key properties of 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]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-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 1009.59 g/mol, XLogP of 8.76, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S)-5-chloro-2-[[[4-[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]butanoyl]cyclohexyl]amino]methyl]-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide is sourced from PubChem (CID 172991528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).