trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H49N5O7 — CID 11399849

IUPACtrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C40H49N5O7/c1-6-25-22-40(25,37(48)49)44-35(46)32-20-28(23-45(32)36(47)34(39(2,3)4)43-38(50)41-26-15-11-8-12-16-26)52-33-21-30(24-13-9-7-10-14-24)42-31-19-27(51-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,50)/t25-,28-,32+,34-,40-/m1/s1
InChIKeyJPDZLPPDUZEFAZ-NVGZMLHFSA-N
MW711.86 g/mol
LogP5.45
Rot. Bonds11

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11399849) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID11399849
Molecular FormulaC40H49N5O7
Molecular Weight711.86 g/mol
Exact Mass711.36
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C)C(=O)O
InChIInChI=1S/C40H49N5O7/c1-6-25-22-40(25,37(48)49)44-35(46)32-20-28(23-45(32)36(47)34(39(2,3)4)43-38(50)41-26-15-11-8-12-16-26)52-33-21-30(24-13-9-7-10-14-24)42-31-19-27(51-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,50)/t25-,28-,32+,34-,40-/m1/s1
InChIKeyJPDZLPPDUZEFAZ-NVGZMLHFSA-N
XLogP5.45
TPSA159.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.86
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11399849) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)NC1CCCCC1)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is JPDZLPPDUZEFAZ-NVGZMLHFSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-6-25-22-40(25,37(48)49)44-35(46)32-20-28(23-45(32)36(47)34(39(2,3)4)43-38(50)41-26-15-11-8-12-16-26)52-33-21-30(24-13-9-7-10-14-24)42-31-19-27(51-5)17-18-29(31)33/h6-7,9-10,13-14,17-19,21,25-26,28,32,34H,1,8,11-12,15-16,20,22-23H2,2-5H3,(H,44,46)(H,48,49)(H2,41,43,50)/t25-,28-,32+,34-,40-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 711.86 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclohexylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11399849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).