[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

C35H51F3N4O5 — CID 129058100

IUPAC[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESC=C(CCCCCC1CCCC1)/C(=N\c1cc(C(F)(F)F)ccc1N)O[C@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@H](C(C)=O)[C@@H]1CC
InChIInChI=1S/C35H51F3N4O5/c1-7-25-28(20-42(29(25)22(3)43)32(44)30(34(4,5)6)41-33(45)46)47-31(21(2)13-9-8-10-14-23-15-11-12-16-23)40-27-19-24(35(36,37)38)17-18-26(27)39/h17-19,23,25,28-30,41H,2,7-16,20,39H2,1,3-6H3,(H,45,46)/b40-31+/t25-,28+,29-,30-/m1/s1
InChIKeyNRQNYBIYTGTBPT-MFBSZLRTSA-N
MW664.81 g/mol
LogP7.91
Rot. Bonds13

About [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 129058100) has the molecular formula C35H51F3N4O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
PubChem CID129058100
Molecular FormulaC35H51F3N4O5
Molecular Weight664.81 g/mol
Exact Mass664.38
IUPAC Name[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
SMILESC=C(CCCCCC1CCCC1)/C(=N\c1cc(C(F)(F)F)ccc1N)O[C@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@H](C(C)=O)[C@@H]1CC
InChIInChI=1S/C35H51F3N4O5/c1-7-25-28(20-42(29(25)22(3)43)32(44)30(34(4,5)6)41-33(45)46)47-31(21(2)13-9-8-10-14-23-15-11-12-16-23)40-27-19-24(35(36,37)38)17-18-26(27)39/h17-19,23,25,28-30,41H,2,7-16,20,39H2,1,3-6H3,(H,45,46)/b40-31+/t25-,28+,29-,30-/m1/s1
InChIKeyNRQNYBIYTGTBPT-MFBSZLRTSA-N
XLogP7.91
TPSA134.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid (CID 129058100) is [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is C=C(CCCCCC1CCCC1)/C(=N\c1cc(C(F)(F)F)ccc1N)O[C@H]1CN(C(=O)[C@@H](NC(=O)O)C(C)(C)C)[C@H](C(C)=O)[C@@H]1CC.
What is the InChIKey of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is NRQNYBIYTGTBPT-MFBSZLRTSA-N. The full InChI is InChI=1S/C35H51F3N4O5/c1-7-25-28(20-42(29(25)22(3)43)32(44)30(34(4,5)6)41-33(45)46)47-31(21(2)13-9-8-10-14-23-15-11-12-16-23)40-27-19-24(35(36,37)38)17-18-26(27)39/h17-19,23,25,28-30,41H,2,7-16,20,39H2,1,3-6H3,(H,45,46)/b40-31+/t25-,28+,29-,30-/m1/s1.
What are the key properties of [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 664.81 g/mol, XLogP of 7.91, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S,4R)-2-acetyl-4-[N-[2-amino-5-(trifluoromethyl)phenyl]-C-(7-cyclopentylhept-1-en-2-yl)carbonimidoyl]oxy-3-ethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 129058100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).