trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H47FN6O9S — CID 11170269

IUPACtrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC)n3)nc3c(F)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H47FN6O9S/c1-7-20-17-39(20,35(50)51)45-33(48)26-15-22(18-46(26)34(49)32(38(3,4)5)44-37(52)55-21-11-9-10-12-21)54-28-16-24(25-19-56-36(42-25)43-29(47)8-2)41-31-23(28)13-14-27(53-6)30(31)40/h7,13-14,16,19-22,26,32H,1,8-12,15,17-18H2,2-6H3,(H,44,52)(H,45,48)(H,50,51)(H,42,43,47)/t20-,22-,26+,32-,39-/m1/s1
InChIKeyRNTNEGJLIAPEBM-QCYNBGBQSA-N
MW794.90 g/mol
LogP5.43
Rot. Bonds13

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11170269) has the molecular formula C39H47FN6O9S and a molecular weight of 794.90 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID11170269
Molecular FormulaC39H47FN6O9S
Molecular Weight794.90 g/mol
Exact Mass794.31
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC)n3)nc3c(F)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H47FN6O9S/c1-7-20-17-39(20,35(50)51)45-33(48)26-15-22(18-46(26)34(49)32(38(3,4)5)44-37(52)55-21-11-9-10-12-21)54-28-16-24(25-19-56-36(42-25)43-29(47)8-2)41-31-23(28)13-14-27(53-6)30(31)40/h7,13-14,16,19-22,26,32H,1,8-12,15,17-18H2,2-6H3,(H,44,52)(H,45,48)(H,50,51)(H,42,43,47)/t20-,22-,26+,32-,39-/m1/s1
InChIKeyRNTNEGJLIAPEBM-QCYNBGBQSA-N
XLogP5.43
TPSA198.38 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.90
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11170269) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)CC)n3)nc3c(F)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is RNTNEGJLIAPEBM-QCYNBGBQSA-N. The full InChI is InChI=1S/C39H47FN6O9S/c1-7-20-17-39(20,35(50)51)45-33(48)26-15-22(18-46(26)34(49)32(38(3,4)5)44-37(52)55-21-11-9-10-12-21)54-28-16-24(25-19-56-36(42-25)43-29(47)8-2)41-31-23(28)13-14-27(53-6)30(31)40/h7,13-14,16,19-22,26,32H,1,8-12,15,17-18H2,2-6H3,(H,44,52)(H,45,48)(H,50,51)(H,42,43,47)/t20-,22-,26+,32-,39-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 794.90 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[8-fluoro-7-methoxy-2-[2-(propanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11170269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).