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

C39H49N5O7 — CID 11411417

IUPACtrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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)N(C)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H49N5O7/c1-10-24-21-39(24,35(47)48)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(49)43(8)38(5,6)7)51-31-20-28(23-14-12-11-13-15-23)40-29-18-25(50-9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t24-,26-,30+,32-,39-/m1/s1
InChIKeyVASKIPPQZROJBO-VNNQLOJDSA-N
MW699.85 g/mol
LogP5.26
Rot. Bonds10

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11411417) has the molecular formula C39H49N5O7 and a molecular weight of 699.85 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
PubChem CID11411417
Molecular FormulaC39H49N5O7
Molecular Weight699.85 g/mol
Exact Mass699.36
IUPAC Nametrans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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)N(C)C(C)(C)C)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H49N5O7/c1-10-24-21-39(24,35(47)48)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(49)43(8)38(5,6)7)51-31-20-28(23-14-12-11-13-15-23)40-29-18-25(50-9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t24-,26-,30+,32-,39-/m1/s1
InChIKeyVASKIPPQZROJBO-VNNQLOJDSA-N
XLogP5.26
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 55.26
H-Bond Donors ≤ 53
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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11411417) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-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)N(C)C(C)(C)C)C(C)(C)C)C(=O)O.
What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?
The InChIKey is VASKIPPQZROJBO-VNNQLOJDSA-N. The full InChI is InChI=1S/C39H49N5O7/c1-10-24-21-39(24,35(47)48)42-33(45)30-19-26(22-44(30)34(46)32(37(2,3)4)41-36(49)43(8)38(5,6)7)51-31-20-28(23-14-12-11-13-15-23)40-29-18-25(50-9)16-17-27(29)31/h10-18,20,24,26,30,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t24-,26-,30+,32-,39-/m1/s1.
What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-[[tert-butyl(methyl)carbamoyl]amino]-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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 699.85 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 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-[[tert-butyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).