trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C82H110N10O16S2 — CID 157247067

IUPACtrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/2C41H55N5O8S/c2*1-12-24-20-41(24,37(50)52-13-2)45-35(48)32-17-26(21-46(32)36(49)28(39(5,6)7)18-34(47)54-40(8,9)10)53-33-19-30(31-22-55-38(44-31)42-23(3)4)43-29-16-25(51-11)14-15-27(29)33/h2*12,14-16,19,22-24,26,28,32H,1,13,17-18,20-21H2,2-11H3,(H,42,44)(H,45,48)/t2*24-,26-,28-,32+,41-/m11/s1
InChIKeyAVXFECIEWQFRTG-PWCGZILPSA-N
MW1555.97 g/mol
LogP13.11
Rot. Bonds28

About trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 157247067) has the molecular formula C82H110N10O16S2 and a molecular weight of 1555.97 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
PubChem CID157247067
Molecular FormulaC82H110N10O16S2
Molecular Weight1555.97 g/mol
Exact Mass1554.75
IUPAC Nametrans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/2C41H55N5O8S/c2*1-12-24-20-41(24,37(50)52-13-2)45-35(48)32-17-26(21-46(32)36(49)28(39(5,6)7)18-34(47)54-40(8,9)10)53-33-19-30(31-22-55-38(44-31)42-23(3)4)43-29-16-25(51-11)14-15-27(29)33/h2*12,14-16,19,22-24,26,28,32H,1,13,17-18,20-21H2,2-11H3,(H,42,44)(H,45,48)/t2*24-,26-,28-,32+,41-/m11/s1
InChIKeyAVXFECIEWQFRTG-PWCGZILPSA-N
XLogP13.11
TPSA316.56 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.97
LogP ≤ 513.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 157247067) is trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is AVXFECIEWQFRTG-PWCGZILPSA-N. The full InChI is InChI=1S/2C41H55N5O8S/c2*1-12-24-20-41(24,37(50)52-13-2)45-35(48)32-17-26(21-46(32)36(49)28(39(5,6)7)18-34(47)54-40(8,9)10)53-33-19-30(31-22-55-38(44-31)42-23(3)4)43-29-16-25(51-11)14-15-27(29)33/h2*12,14-16,19,22-24,26,28,32H,1,13,17-18,20-21H2,2-11H3,(H,42,44)(H,45,48)/t2*24-,26-,28-,32+,41-/m11/s1.
What are the key properties of trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1555.97 g/mol, XLogP of 13.11, 28 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 157247067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).