[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

C35H39F3N10O6 — CID 66769389

About [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 66769389) has the molecular formula C35H39F3N10O6 and a molecular weight of 752.76 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 66769389
• Molecular Formula: C35H39F3N10O6
• Molecular Weight: 752.76 g/mol
• Exact Mass: 752.30
• IUPAC Name: [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](C)N(C)C(=O)O)[nH]c4C(F)(F)F)cc3)nc2)[nH]1
• InChI: InChI=1S/C35H39F3N10O6/c1-18(42-33(51)54-4)31(49)47-13-5-7-24(47)29-41-17-23(43-29)22-15-39-28(40-16-22)21-11-9-20(10-12-21)26-27(35(36,37)38)45-30(44-26)25-8-6-14-48(25)32(50)19(2)46(3)34(52)53/h9-12,15-19,24-25H,5-8,13-14H2,1-4H3,(H,41,43)(H,42,51)(H,44,45)(H,52,53)/t18-,19-,24-,25-/m0/s1
• InChIKey: FSHLRHGGNCAAJF-CWGXUGAXSA-N
• XLogP: 5.01
• TPSA: 202.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid (CID 66769389) is [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is COC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1c1ncc(-c2cnc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)[C@H](C)N(C)C(=O)O)[nH]c4C(F)(F)F)cc3)nc2)[nH]1.

What is the InChIKey of [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

The InChIKey is FSHLRHGGNCAAJF-CWGXUGAXSA-N. The full InChI is InChI=1S/C35H39F3N10O6/c1-18(42-33(51)54-4)31(49)47-13-5-7-24(47)29-41-17-23(43-29)22-15-39-28(40-16-22)21-11-9-20(10-12-21)26-27(35(36,37)38)45-30(44-26)25-8-6-14-48(25)32(50)19(2)46(3)34(52)53/h9-12,15-19,24-25H,5-8,13-14H2,1-4H3,(H,41,43)(H,42,51)(H,44,45)(H,52,53)/t18-,19-,24-,25-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 752.76 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-5-(trifluoromethyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 66769389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).