[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate

About [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate

[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate (PubChem CID 118267063) has the molecular formula C35H41F3N4O6S and a molecular weight of 702.80 g/mol. Its IUPAC name is [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name	[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate
PubChem CID	118267063
Molecular Formula	C35H41F3N4O6S
Molecular Weight	702.80 g/mol
Exact Mass	702.27
IUPAC Name	[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate
SMILES	CC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)C1
InChI	InChI=1S/C35H41F3N4O6S/c1-5-19(3)31(41-34(44)47-4)33(43)42-18-20(6-2)15-27(42)32-39-17-26(40-32)22-9-7-21(8-10-22)25-13-14-28(48-49(45,46)35(36,37)38)30-24-12-11-23(16-24)29(25)30/h7-10,13-14,17,19-20,23-24,27,31H,5-6,11-12,15-16,18H2,1-4H3,(H,39,40)(H,41,44)/t19-,20-,23?,24?,27-,31-/m0/s1
InChIKey	ZRKIKJWDFLANRQ-KMVMDEFLSA-N
XLogP	7.41
TPSA	130.69 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The IUPAC name of [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate (CID 118267063) is [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate.

What is the SMILES notation for [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The canonical SMILES for [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate is CC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(OS(=O)(=O)C(F)(F)F)c5c4C4CCC5C4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)C1.

What is the InChIKey of [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

The InChIKey is ZRKIKJWDFLANRQ-KMVMDEFLSA-N. The full InChI is InChI=1S/C35H41F3N4O6S/c1-5-19(3)31(41-34(44)47-4)33(43)42-18-20(6-2)15-27(42)32-39-17-26(40-32)22-9-7-21(8-10-22)25-13-14-28(48-49(45,46)35(36,37)38)30-24-12-11-23(16-24)29(25)30/h7-10,13-14,17,19-20,23-24,27,31H,5-6,11-12,15-16,18H2,1-4H3,(H,39,40)(H,41,44)/t19-,20-,23?,24?,27-,31-/m0/s1.

What are the key properties of [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate?

[6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate has a molecular weight of 702.80 g/mol, XLogP of 7.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-[2-[(2S,4S)-4-ethyl-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] trifluoromethanesulfonate is sourced from PubChem (CID 118267063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).