[1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C38H41F3N10O6 — CID 70986378

About [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 70986378) has the molecular formula C38H41F3N10O6 and a molecular weight of 790.80 g/mol. Its IUPAC name is [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

• Compound Name: [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 70986378
• Molecular Formula: C38H41F3N10O6
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.32
• IUPAC Name: [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ncc(-c4cnc(C5CCCN5C(=O)C(NC(=O)O)C5CC5)[nH]4)cn3)cc2)c(C(F)(F)F)[nH]1)C1CC1
• InChI: InChI=1S/C38H41F3N10O6/c1-57-37(56)48-29(21-8-9-21)35(53)51-15-3-5-26(51)33-46-27(30(49-33)38(39,40)41)19-10-12-22(13-11-19)31-42-16-23(17-43-31)24-18-44-32(45-24)25-4-2-14-50(25)34(52)28(20-6-7-20)47-36(54)55/h10-13,16-18,20-21,25-26,28-29,47H,2-9,14-15H2,1H3,(H,44,45)(H,46,49)(H,48,56)(H,54,55)/t25?,26-,28?,29?/m0/s1
• InChIKey: YMLJAGUKXVWDAX-GVTZYWAFSA-N
• XLogP: 5.45
• TPSA: 211.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The IUPAC name of [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 70986378) is [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

What is the SMILES notation for [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The canonical SMILES for [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is COC(=O)NC(C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ncc(-c4cnc(C5CCCN5C(=O)C(NC(=O)O)C5CC5)[nH]4)cn3)cc2)c(C(F)(F)F)[nH]1)C1CC1.

What is the InChIKey of [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is YMLJAGUKXVWDAX-GVTZYWAFSA-N. The full InChI is InChI=1S/C38H41F3N10O6/c1-57-37(56)48-29(21-8-9-21)35(53)51-15-3-5-26(51)33-46-27(30(49-33)38(39,40)41)19-10-12-22(13-11-19)31-42-16-23(17-43-31)24-18-44-32(45-24)25-4-2-14-50(25)34(52)28(20-6-7-20)47-36(54)55/h10-13,16-18,20-21,25-26,28-29,47H,2-9,14-15H2,1H3,(H,44,45)(H,46,49)(H,48,56)(H,54,55)/t25?,26-,28?,29?/m0/s1.

What are the key properties of [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?

[1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 790.80 g/mol, XLogP of 5.45, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopropyl-2-[2-[5-[2-[4-[2-[(2S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-imidazol-4-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 70986378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).