tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H46N6O7 — CID 16729693

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC#N
InChIInChI=1S/C39H46N6O7/c1-9-24-20-39(24,35(48)41-22-40)44-33(46)30-18-26(21-45(30)34(47)32(37(2,3)4)43-36(49)52-38(5,6)7)51-31-19-28(23-13-11-10-12-14-23)42-29-17-25(50-8)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,41,48)(H,43,49)(H,44,46)/t24-,26-,30+,32-,39-/m1/s1
InChIKeyMMHYKQNILQAMTO-VNNQLOJDSA-N
MW710.83 g/mol
LogP4.86
Rot. Bonds10

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 16729693) has the molecular formula C39H46N6O7 and a molecular weight of 710.83 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID16729693
Molecular FormulaC39H46N6O7
Molecular Weight710.83 g/mol
Exact Mass710.34
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC#N
InChIInChI=1S/C39H46N6O7/c1-9-24-20-39(24,35(48)41-22-40)44-33(46)30-18-26(21-45(30)34(47)32(37(2,3)4)43-36(49)52-38(5,6)7)51-31-19-28(23-13-11-10-12-14-23)42-29-17-25(50-8)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,41,48)(H,43,49)(H,44,46)/t24-,26-,30+,32-,39-/m1/s1
InChIKeyMMHYKQNILQAMTO-VNNQLOJDSA-N
XLogP4.86
TPSA171.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.83
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 16729693) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MMHYKQNILQAMTO-VNNQLOJDSA-N. The full InChI is InChI=1S/C39H46N6O7/c1-9-24-20-39(24,35(48)41-22-40)44-33(46)30-18-26(21-45(30)34(47)32(37(2,3)4)43-36(49)52-38(5,6)7)51-31-19-28(23-13-11-10-12-14-23)42-29-17-25(50-8)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,41,48)(H,43,49)(H,44,46)/t24-,26-,30+,32-,39-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 710.83 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyanocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 16729693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).