5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide

C55H79N9O9 — CID 163982842

About 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide (PubChem CID 163982842) has the molecular formula C55H79N9O9 and a molecular weight of 1010.29 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide
• PubChem CID: 163982842
• Molecular Formula: C55H79N9O9
• Molecular Weight: 1010.29 g/mol
• Exact Mass: 1009.60
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide
• SMILES: CCC(CC)Cn1nc(C(=O)NC(CC(=O)NCc2cc(OC)c(-c3cc(C(=O)N[C@H](CC(=O)NCc4ncco4)CC(C)C)nn3CC(CC)CC)c(OC)c2)CC(C)C)cc1-c1c(OC)cccc1OC
• InChI: InChI=1S/C55H79N9O9/c1-13-36(14-2)32-63-43(52-45(69-9)18-17-19-46(52)70-10)28-41(61-63)54(67)59-39(22-34(5)6)26-49(65)57-30-38-24-47(71-11)53(48(25-38)72-12)44-29-42(62-64(44)33-37(15-3)16-4)55(68)60-40(23-35(7)8)27-50(66)58-31-51-56-20-21-73-51/h17-21,24-25,28-29,34-37,39-40H,13-16,22-23,26-27,30-33H2,1-12H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t39?,40-/m0/s1
• InChIKey: SZWYYUUUYOMWGY-YFCYKHDGSA-N
• XLogP: 9.01
• TPSA: 214.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.29
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide (CID 163982842) is 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide is CCC(CC)Cn1nc(C(=O)NC(CC(=O)NCc2cc(OC)c(-c3cc(C(=O)N[C@H](CC(=O)NCc4ncco4)CC(C)C)nn3CC(CC)CC)c(OC)c2)CC(C)C)cc1-c1c(OC)cccc1OC.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide?

The InChIKey is SZWYYUUUYOMWGY-YFCYKHDGSA-N. The full InChI is InChI=1S/C55H79N9O9/c1-13-36(14-2)32-63-43(52-45(69-9)18-17-19-46(52)70-10)28-41(61-63)54(67)59-39(22-34(5)6)26-49(65)57-30-38-24-47(71-11)53(48(25-38)72-12)44-29-42(62-64(44)33-37(15-3)16-4)55(68)60-40(23-35(7)8)27-50(66)58-31-51-56-20-21-73-51/h17-21,24-25,28-29,34-37,39-40H,13-16,22-23,26-27,30-33H2,1-12H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)/t39?,40-/m0/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide has a molecular weight of 1010.29 g/mol, XLogP of 9.01, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)-N-[1-[[4-[1-(2-ethylbutyl)-3-[[(3S)-5-methyl-1-(1,3-oxazol-2-ylmethylamino)-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3,5-dimethoxyphenyl]methylamino]-5-methyl-1-oxohexan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 163982842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).